3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(propan-2-ylamino)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)-N-tert-butylpyridin-2-amine;[6-(tert-butylamino)-2-pyridinyl]methanol;N-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-propan-2-ylpyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;pentakis(carbon dioxide);methane;1,1,1-trichloro-2-methylpropan-2-ol

C108H151Cl3N26O15Si3 — CID 157262218

IUPAC3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(propan-2-ylamino)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)-N-tert-butylpyridin-2-amine;[6-(tert-butylamino)-2-pyridinyl]methanol;N-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-propan-2-ylpyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;pentakis(carbon dioxide);methane;1,1,1-trichloro-2-methylpropan-2-ol
SMILESC.C#Cc1cc(-c2cccc(C#N)c2)nc(N)n1.CC(C)(C)Nc1cccc(CN=[N+]=[N-])n1.CC(C)(C)Nc1cccc(CO)n1.CC(C)(C)Nc1cccc(CO[Si](C)(C)C(C)(C)C)n1.CC(C)(C)[Si](C)(C)OCc1cccc(N)n1.CC(C)(O)C(Cl)(Cl)Cl.CC(C)Nc1cccc(CO[Si](C)(C)C(C)(C)C)n1.CC(C)Nc1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C22H21N9.C16H30N2OSi.C15H28N2OSi.C13H8N4.C12H22N2OSi.C10H15N5.C10H16N2O.C4H7Cl3O.5CO2.CH4/c1-14(2)25-21-8-4-7-17(26-21)12-31-13-20(29-30-31)19-10-18(27-22(24)28-19)16-6-3-5-15(9-16)11-23;1-15(2,3)18-14-11-9-10-13(17-14)12-19-20(7,8)16(4,5)6;1-12(2)16-14-10-8-9-13(17-14)11-18-19(6,7)15(3,4)5;1-2-11-7-12(17-13(15)16-11)10-5-3-4-9(6-10)8-14;1-12(2,3)16(4,5)15-9-10-7-6-8-11(13)14-10;1-10(2,3)14-9-6-4-5-8(13-9)7-12-15-11;1-10(2,3)12-9-6-4-5-8(7-13)11-9;1-3(2,8)4(5,6)7;5*2-1-3;/h3-10,13-14H,12H2,1-2H3,(H,25,26)(H2,24,27,28);9-11H,12H2,1-8H3,(H,17,18);8-10,12H,11H2,1-7H3,(H,16,17);1,3-7H,(H2,15,16,17);6-8H,9H2,1-5H3,(H2,13,14);4-6H,7H2,1-3H3,(H,13,14);4-6,13H,7H2,1-3H3,(H,11,12);8H,1-2H3;;;;;;1H4
InChIKeyAXPAINMJJRUDNA-UHFFFAOYSA-N
MW2244.18 g/mol
LogP21.85
Rot. Bonds24

About 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(propan-2-ylamino)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)-N-tert-butylpyridin-2-amine;[6-(tert-butylamino)-2-pyridinyl]methanol;N-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-propan-2-ylpyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;pentakis(carbon dioxide);methane;1,1,1-trichloro-2-methylpropan-2-ol

3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(propan-2-ylamino)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)-N-tert-butylpyridin-2-amine;[6-(tert-butylamino)-2-pyridinyl]methanol;N-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-propan-2-ylpyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;pentakis(carbon dioxide);methane;1,1,1-trichloro-2-methylpropan-2-ol (PubChem CID 157262218) has the molecular formula C108H151Cl3N26O15Si3 and a molecular weight of 2244.18 g/mol. Its IUPAC name is 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(propan-2-ylamino)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)-N-tert-butylpyridin-2-amine;[6-(tert-butylamino)-2-pyridinyl]methanol;N-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-propan-2-ylpyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;pentakis(carbon dioxide);methane;1,1,1-trichloro-2-methylpropan-2-ol.

Molecular Properties

Compound Name3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(propan-2-ylamino)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)-N-tert-butylpyridin-2-amine;[6-(tert-butylamino)-2-pyridinyl]methanol;N-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-propan-2-ylpyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;pentakis(carbon dioxide);methane;1,1,1-trichloro-2-methylpropan-2-ol
PubChem CID157262218
Molecular FormulaC108H151Cl3N26O15Si3
Molecular Weight2244.18 g/mol
Exact Mass2241.02
IUPAC Name3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(propan-2-ylamino)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)-N-tert-butylpyridin-2-amine;[6-(tert-butylamino)-2-pyridinyl]methanol;N-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-propan-2-ylpyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;pentakis(carbon dioxide);methane;1,1,1-trichloro-2-methylpropan-2-ol
SMILESC.C#Cc1cc(-c2cccc(C#N)c2)nc(N)n1.CC(C)(C)Nc1cccc(CN=[N+]=[N-])n1.CC(C)(C)Nc1cccc(CO)n1.CC(C)(C)Nc1cccc(CO[Si](C)(C)C(C)(C)C)n1.CC(C)(C)[Si](C)(C)OCc1cccc(N)n1.CC(C)(O)C(Cl)(Cl)Cl.CC(C)Nc1cccc(CO[Si](C)(C)C(C)(C)C)n1.CC(C)Nc1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C22H21N9.C16H30N2OSi.C15H28N2OSi.C13H8N4.C12H22N2OSi.C10H15N5.C10H16N2O.C4H7Cl3O.5CO2.CH4/c1-14(2)25-21-8-4-7-17(26-21)12-31-13-20(29-30-31)19-10-18(27-22(24)28-19)16-6-3-5-15(9-16)11-23;1-15(2,3)18-14-11-9-10-13(17-14)12-19-20(7,8)16(4,5)6;1-12(2)16-14-10-8-9-13(17-14)11-18-19(6,7)15(3,4)5;1-2-11-7-12(17-13(15)16-11)10-5-3-4-9(6-10)8-14;1-12(2,3)16(4,5)15-9-10-7-6-8-11(13)14-10;1-10(2,3)14-9-6-4-5-8(13-9)7-12-15-11;1-10(2,3)12-9-6-4-5-8(7-13)11-9;1-3(2,8)4(5,6)7;5*2-1-3;/h3-10,13-14H,12H2,1-2H3,(H,25,26)(H2,24,27,28);9-11H,12H2,1-8H3,(H,17,18);8-10,12H,11H2,1-7H3,(H,16,17);1,3-7H,(H2,15,16,17);6-8H,9H2,1-5H3,(H2,13,14);4-6H,7H2,1-3H3,(H,13,14);4-6,13H,7H2,1-3H3,(H,11,12);8H,1-2H3;;;;;;1H4
InChIKeyAXPAINMJJRUDNA-UHFFFAOYSA-N
XLogP21.85
TPSA633.01 Ų
H-Bond Donors10
H-Bond Acceptors39
Rotatable Bonds24
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002244.18
LogP ≤ 521.85
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(propan-2-ylamino)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)-N-tert-butylpyridin-2-amine;[6-(tert-butylamino)-2-pyridinyl]methanol;N-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-propan-2-ylpyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;pentakis(carbon dioxide);methane;1,1,1-trichloro-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(propan-2-ylamino)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)-N-tert-butylpyridin-2-amine;[6-(tert-butylamino)-2-pyridinyl]methanol;N-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-propan-2-ylpyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;pentakis(carbon dioxide);methane;1,1,1-trichloro-2-methylpropan-2-ol?
The IUPAC name of 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(propan-2-ylamino)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)-N-tert-butylpyridin-2-amine;[6-(tert-butylamino)-2-pyridinyl]methanol;N-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-propan-2-ylpyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;pentakis(carbon dioxide);methane;1,1,1-trichloro-2-methylpropan-2-ol (CID 157262218) is 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(propan-2-ylamino)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)-N-tert-butylpyridin-2-amine;[6-(tert-butylamino)-2-pyridinyl]methanol;N-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-propan-2-ylpyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;pentakis(carbon dioxide);methane;1,1,1-trichloro-2-methylpropan-2-ol.
What is the SMILES notation for 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(propan-2-ylamino)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)-N-tert-butylpyridin-2-amine;[6-(tert-butylamino)-2-pyridinyl]methanol;N-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-propan-2-ylpyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;pentakis(carbon dioxide);methane;1,1,1-trichloro-2-methylpropan-2-ol?
The canonical SMILES for 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(propan-2-ylamino)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)-N-tert-butylpyridin-2-amine;[6-(tert-butylamino)-2-pyridinyl]methanol;N-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-propan-2-ylpyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;pentakis(carbon dioxide);methane;1,1,1-trichloro-2-methylpropan-2-ol is C.C#Cc1cc(-c2cccc(C#N)c2)nc(N)n1.CC(C)(C)Nc1cccc(CN=[N+]=[N-])n1.CC(C)(C)Nc1cccc(CO)n1.CC(C)(C)Nc1cccc(CO[Si](C)(C)C(C)(C)C)n1.CC(C)(C)[Si](C)(C)OCc1cccc(N)n1.CC(C)(O)C(Cl)(Cl)Cl.CC(C)Nc1cccc(CO[Si](C)(C)C(C)(C)C)n1.CC(C)Nc1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(propan-2-ylamino)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)-N-tert-butylpyridin-2-amine;[6-(tert-butylamino)-2-pyridinyl]methanol;N-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-propan-2-ylpyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;pentakis(carbon dioxide);methane;1,1,1-trichloro-2-methylpropan-2-ol?
The InChIKey is AXPAINMJJRUDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N9.C16H30N2OSi.C15H28N2OSi.C13H8N4.C12H22N2OSi.C10H15N5.C10H16N2O.C4H7Cl3O.5CO2.CH4/c1-14(2)25-21-8-4-7-17(26-21)12-31-13-20(29-30-31)19-10-18(27-22(24)28-19)16-6-3-5-15(9-16)11-23;1-15(2,3)18-14-11-9-10-13(17-14)12-19-20(7,8)16(4,5)6;1-12(2)16-14-10-8-9-13(17-14)11-18-19(6,7)15(3,4)5;1-2-11-7-12(17-13(15)16-11)10-5-3-4-9(6-10)8-14;1-12(2,3)16(4,5)15-9-10-7-6-8-11(13)14-10;1-10(2,3)14-9-6-4-5-8(13-9)7-12-15-11;1-10(2,3)12-9-6-4-5-8(7-13)11-9;1-3(2,8)4(5,6)7;5*2-1-3;/h3-10,13-14H,12H2,1-2H3,(H,25,26)(H2,24,27,28);9-11H,12H2,1-8H3,(H,17,18);8-10,12H,11H2,1-7H3,(H,16,17);1,3-7H,(H2,15,16,17);6-8H,9H2,1-5H3,(H2,13,14);4-6H,7H2,1-3H3,(H,13,14);4-6,13H,7H2,1-3H3,(H,11,12);8H,1-2H3;;;;;;1H4.
What are the key properties of 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(propan-2-ylamino)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)-N-tert-butylpyridin-2-amine;[6-(tert-butylamino)-2-pyridinyl]methanol;N-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-propan-2-ylpyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;pentakis(carbon dioxide);methane;1,1,1-trichloro-2-methylpropan-2-ol?
3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(propan-2-ylamino)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)-N-tert-butylpyridin-2-amine;[6-(tert-butylamino)-2-pyridinyl]methanol;N-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-propan-2-ylpyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;pentakis(carbon dioxide);methane;1,1,1-trichloro-2-methylpropan-2-ol has a molecular weight of 2244.18 g/mol, XLogP of 21.85, 24 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(propan-2-ylamino)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;6-(azidomethyl)-N-tert-butylpyridin-2-amine;[6-(tert-butylamino)-2-pyridinyl]methanol;N-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-propan-2-ylpyridin-2-amine;6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine;pentakis(carbon dioxide);methane;1,1,1-trichloro-2-methylpropan-2-ol is sourced from PubChem (CID 157262218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).