N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;methane

C48H59Cl2N13O7Si — CID 160672671

IUPACN-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;methane
SMILESC.CN(Cc1cc(Cl)ccc1C#N)C(=O)C1=NCc2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c21.CN(Cc1cc(Cl)ccc1C#N)C(=O)c1nn(COCC[Si](C)(C)C)c2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c12
InChIInChI=1S/C26H34ClN7O4Si.C21H21ClN6O3.CH4/c1-33(13-17-11-18(27)6-5-16(17)12-28)26(37)22-21-24(31-19-7-8-20(35)23(19)36)29-14-30-25(21)34(32-22)15-38-9-10-39(2,3)4;1-28(9-12-6-13(22)3-2-11(12)7-23)21(31)18-17-15(8-24-18)25-10-26-20(17)27-14-4-5-16(29)19(14)30;/h5-6,11,14,19-20,23,35-36H,7-10,13,15H2,1-4H3,(H,29,30,31);2-3,6,10,14,16,19,29-30H,4-5,8-9H2,1H3,(H,25,26,27);1H4/t19-,20-,23+;14-,16-,19+;/m11./s1
InChIKeyRNDBWRQPSJXWLN-FYACOXNYSA-N
MW1029.08 g/mol
LogP5.13
Rot. Bonds15

About N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;methane

N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;methane (PubChem CID 160672671) has the molecular formula C48H59Cl2N13O7Si and a molecular weight of 1029.08 g/mol. Its IUPAC name is N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;methane.

Molecular Properties

Compound NameN-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;methane
PubChem CID160672671
Molecular FormulaC48H59Cl2N13O7Si
Molecular Weight1029.08 g/mol
Exact Mass1027.38
IUPAC NameN-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;methane
SMILESC.CN(Cc1cc(Cl)ccc1C#N)C(=O)C1=NCc2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c21.CN(Cc1cc(Cl)ccc1C#N)C(=O)c1nn(COCC[Si](C)(C)C)c2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c12
InChIInChI=1S/C26H34ClN7O4Si.C21H21ClN6O3.CH4/c1-33(13-17-11-18(27)6-5-16(17)12-28)26(37)22-21-24(31-19-7-8-20(35)23(19)36)29-14-30-25(21)34(32-22)15-38-9-10-39(2,3)4;1-28(9-12-6-13(22)3-2-11(12)7-23)21(31)18-17-15(8-24-18)25-10-26-20(17)27-14-4-5-16(29)19(14)30;/h5-6,11,14,19-20,23,35-36H,7-10,13,15H2,1-4H3,(H,29,30,31);2-3,6,10,14,16,19,29-30H,4-5,8-9H2,1H3,(H,25,26,27);1H4/t19-,20-,23+;14-,16-,19+;/m11./s1
InChIKeyRNDBWRQPSJXWLN-FYACOXNYSA-N
XLogP5.13
TPSA284.15 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001029.08
LogP ≤ 55.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;methane?
The IUPAC name of N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;methane (CID 160672671) is N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;methane.
What is the SMILES notation for N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;methane?
The canonical SMILES for N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;methane is C.CN(Cc1cc(Cl)ccc1C#N)C(=O)C1=NCc2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c21.CN(Cc1cc(Cl)ccc1C#N)C(=O)c1nn(COCC[Si](C)(C)C)c2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c12.
What is the InChIKey of N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;methane?
The InChIKey is RNDBWRQPSJXWLN-FYACOXNYSA-N. The full InChI is InChI=1S/C26H34ClN7O4Si.C21H21ClN6O3.CH4/c1-33(13-17-11-18(27)6-5-16(17)12-28)26(37)22-21-24(31-19-7-8-20(35)23(19)36)29-14-30-25(21)34(32-22)15-38-9-10-39(2,3)4;1-28(9-12-6-13(22)3-2-11(12)7-23)21(31)18-17-15(8-24-18)25-10-26-20(17)27-14-4-5-16(29)19(14)30;/h5-6,11,14,19-20,23,35-36H,7-10,13,15H2,1-4H3,(H,29,30,31);2-3,6,10,14,16,19,29-30H,4-5,8-9H2,1H3,(H,25,26,27);1H4/t19-,20-,23+;14-,16-,19+;/m11./s1.
What are the key properties of N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;methane?
N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;methane has a molecular weight of 1029.08 g/mol, XLogP of 5.13, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;methane is sourced from PubChem (CID 160672671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).