tris(4-amino-5-methyl-1-propan-2-ylpyrimidin-2-one);2-amino-7-propan-2-yl-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-but-3-enyl-9-propan-2-yl-1H-purin-6-one;2,5-dimethyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane;tris(5-methyl-1-propan-2-ylpyrimidine-2,4-dione);9-propan-2-yl-N-prop-2-enylpurin-6-amine;1-propan-2-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-4-amine

C105H152F6N34O12 — CID 159081858

IUPACtris(4-amino-5-methyl-1-propan-2-ylpyrimidin-2-one);2-amino-7-propan-2-yl-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-but-3-enyl-9-propan-2-yl-1H-purin-6-one;2,5-dimethyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane;tris(5-methyl-1-propan-2-ylpyrimidine-2,4-dione);9-propan-2-yl-N-prop-2-enylpurin-6-amine;1-propan-2-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-4-amine
SMILESC.C.C=CCCc1nc2c(ncn2C(C)C)c(=O)[nH]1.C=CCNc1ncnc2c1ncn2C(C)C.CC(C)n1cc(C(F)(F)F)c2c(=O)[nH]c(N)nc21.CC(C)n1cc(C(F)(F)F)c2c(N)ccnc21.Cc1cn(C(C)C)c(=O)[nH]c1=O.Cc1cn(C(C)C)c(=O)[nH]c1=O.Cc1cn(C(C)C)c(=O)[nH]c1=O.Cc1cn(C(C)C)c(=O)nc1N.Cc1cn(C(C)C)c(=O)nc1N.Cc1cn(C(C)C)c(=O)nc1N.Cc1nc2c(c(C)cn2C(C)C)c(=O)[nH]1
InChIInChI=1S/C12H16N4O.C11H12F3N3.C11H15N5.C11H15N3O.C10H11F3N4O.3C8H13N3O.3C8H12N2O2.2CH4/c1-4-5-6-9-14-11-10(12(17)15-9)13-7-16(11)8(2)3;1-6(2)17-5-7(11(12,13)14)9-8(15)3-4-16-10(9)17;1-4-5-12-10-9-11(14-6-13-10)16(7-15-9)8(2)3;1-6(2)14-5-7(3)9-10(14)12-8(4)13-11(9)15;1-4(2)17-3-5(10(11,12)13)6-7(17)15-9(14)16-8(6)18;3*1-5(2)11-4-6(3)7(9)10-8(11)12;3*1-5(2)10-4-6(3)7(11)9-8(10)12;;/h4,7-8H,1,5-6H2,2-3H3,(H,14,15,17);3-6H,1-2H3,(H2,15,16);4,6-8H,1,5H2,2-3H3,(H,12,13,14);5-6H,1-4H3,(H,12,13,15);3-4H,1-2H3,(H3,14,15,16,18);3*4-5H,1-3H3,(H2,9,10,12);3*4-5H,1-3H3,(H,9,11,12);2*1H4
InChIKeyKAYMTZIOZDWOBG-UHFFFAOYSA-N
MW2196.58 g/mol
LogP15.57
Rot. Bonds17

About tris(4-amino-5-methyl-1-propan-2-ylpyrimidin-2-one);2-amino-7-propan-2-yl-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-but-3-enyl-9-propan-2-yl-1H-purin-6-one;2,5-dimethyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane;tris(5-methyl-1-propan-2-ylpyrimidine-2,4-dione);9-propan-2-yl-N-prop-2-enylpurin-6-amine;1-propan-2-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-4-amine

tris(4-amino-5-methyl-1-propan-2-ylpyrimidin-2-one);2-amino-7-propan-2-yl-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-but-3-enyl-9-propan-2-yl-1H-purin-6-one;2,5-dimethyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane;tris(5-methyl-1-propan-2-ylpyrimidine-2,4-dione);9-propan-2-yl-N-prop-2-enylpurin-6-amine;1-propan-2-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 159081858) has the molecular formula C105H152F6N34O12 and a molecular weight of 2196.58 g/mol. Its IUPAC name is tris(4-amino-5-methyl-1-propan-2-ylpyrimidin-2-one);2-amino-7-propan-2-yl-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-but-3-enyl-9-propan-2-yl-1H-purin-6-one;2,5-dimethyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane;tris(5-methyl-1-propan-2-ylpyrimidine-2,4-dione);9-propan-2-yl-N-prop-2-enylpurin-6-amine;1-propan-2-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound Nametris(4-amino-5-methyl-1-propan-2-ylpyrimidin-2-one);2-amino-7-propan-2-yl-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-but-3-enyl-9-propan-2-yl-1H-purin-6-one;2,5-dimethyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane;tris(5-methyl-1-propan-2-ylpyrimidine-2,4-dione);9-propan-2-yl-N-prop-2-enylpurin-6-amine;1-propan-2-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-4-amine
PubChem CID159081858
Molecular FormulaC105H152F6N34O12
Molecular Weight2196.58 g/mol
Exact Mass2195.22
IUPAC Nametris(4-amino-5-methyl-1-propan-2-ylpyrimidin-2-one);2-amino-7-propan-2-yl-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-but-3-enyl-9-propan-2-yl-1H-purin-6-one;2,5-dimethyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane;tris(5-methyl-1-propan-2-ylpyrimidine-2,4-dione);9-propan-2-yl-N-prop-2-enylpurin-6-amine;1-propan-2-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-4-amine
SMILESC.C.C=CCCc1nc2c(ncn2C(C)C)c(=O)[nH]1.C=CCNc1ncnc2c1ncn2C(C)C.CC(C)n1cc(C(F)(F)F)c2c(=O)[nH]c(N)nc21.CC(C)n1cc(C(F)(F)F)c2c(N)ccnc21.Cc1cn(C(C)C)c(=O)[nH]c1=O.Cc1cn(C(C)C)c(=O)[nH]c1=O.Cc1cn(C(C)C)c(=O)[nH]c1=O.Cc1cn(C(C)C)c(=O)nc1N.Cc1cn(C(C)C)c(=O)nc1N.Cc1cn(C(C)C)c(=O)nc1N.Cc1nc2c(c(C)cn2C(C)C)c(=O)[nH]1
InChIInChI=1S/C12H16N4O.C11H12F3N3.C11H15N5.C11H15N3O.C10H11F3N4O.3C8H13N3O.3C8H12N2O2.2CH4/c1-4-5-6-9-14-11-10(12(17)15-9)13-7-16(11)8(2)3;1-6(2)17-5-7(11(12,13)14)9-8(15)3-4-16-10(9)17;1-4-5-12-10-9-11(14-6-13-10)16(7-15-9)8(2)3;1-6(2)14-5-7(3)9-10(14)12-8(4)13-11(9)15;1-4(2)17-3-5(10(11,12)13)6-7(17)15-9(14)16-8(6)18;3*1-5(2)11-4-6(3)7(9)10-8(11)12;3*1-5(2)10-4-6(3)7(11)9-8(10)12;;/h4,7-8H,1,5-6H2,2-3H3,(H,14,15,17);3-6H,1-2H3,(H2,15,16);4,6-8H,1,5H2,2-3H3,(H,12,13,14);5-6H,1-4H3,(H,12,13,15);3-4H,1-2H3,(H3,14,15,16,18);3*4-5H,1-3H3,(H2,9,10,12);3*4-5H,1-3H3,(H,9,11,12);2*1H4
InChIKeyKAYMTZIOZDWOBG-UHFFFAOYSA-N
XLogP15.57
TPSA637.73 Ų
H-Bond Donors12
H-Bond Acceptors40
Rotatable Bonds17
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002196.58
LogP ≤ 515.57
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze tris(4-amino-5-methyl-1-propan-2-ylpyrimidin-2-one);2-amino-7-propan-2-yl-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-but-3-enyl-9-propan-2-yl-1H-purin-6-one;2,5-dimethyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane;tris(5-methyl-1-propan-2-ylpyrimidine-2,4-dione);9-propan-2-yl-N-prop-2-enylpurin-6-amine;1-propan-2-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(4-amino-5-methyl-1-propan-2-ylpyrimidin-2-one);2-amino-7-propan-2-yl-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-but-3-enyl-9-propan-2-yl-1H-purin-6-one;2,5-dimethyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane;tris(5-methyl-1-propan-2-ylpyrimidine-2,4-dione);9-propan-2-yl-N-prop-2-enylpurin-6-amine;1-propan-2-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of tris(4-amino-5-methyl-1-propan-2-ylpyrimidin-2-one);2-amino-7-propan-2-yl-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-but-3-enyl-9-propan-2-yl-1H-purin-6-one;2,5-dimethyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane;tris(5-methyl-1-propan-2-ylpyrimidine-2,4-dione);9-propan-2-yl-N-prop-2-enylpurin-6-amine;1-propan-2-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-4-amine (CID 159081858) is tris(4-amino-5-methyl-1-propan-2-ylpyrimidin-2-one);2-amino-7-propan-2-yl-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-but-3-enyl-9-propan-2-yl-1H-purin-6-one;2,5-dimethyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane;tris(5-methyl-1-propan-2-ylpyrimidine-2,4-dione);9-propan-2-yl-N-prop-2-enylpurin-6-amine;1-propan-2-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for tris(4-amino-5-methyl-1-propan-2-ylpyrimidin-2-one);2-amino-7-propan-2-yl-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-but-3-enyl-9-propan-2-yl-1H-purin-6-one;2,5-dimethyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane;tris(5-methyl-1-propan-2-ylpyrimidine-2,4-dione);9-propan-2-yl-N-prop-2-enylpurin-6-amine;1-propan-2-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for tris(4-amino-5-methyl-1-propan-2-ylpyrimidin-2-one);2-amino-7-propan-2-yl-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-but-3-enyl-9-propan-2-yl-1H-purin-6-one;2,5-dimethyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane;tris(5-methyl-1-propan-2-ylpyrimidine-2,4-dione);9-propan-2-yl-N-prop-2-enylpurin-6-amine;1-propan-2-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-4-amine is C.C.C=CCCc1nc2c(ncn2C(C)C)c(=O)[nH]1.C=CCNc1ncnc2c1ncn2C(C)C.CC(C)n1cc(C(F)(F)F)c2c(=O)[nH]c(N)nc21.CC(C)n1cc(C(F)(F)F)c2c(N)ccnc21.Cc1cn(C(C)C)c(=O)[nH]c1=O.Cc1cn(C(C)C)c(=O)[nH]c1=O.Cc1cn(C(C)C)c(=O)[nH]c1=O.Cc1cn(C(C)C)c(=O)nc1N.Cc1cn(C(C)C)c(=O)nc1N.Cc1cn(C(C)C)c(=O)nc1N.Cc1nc2c(c(C)cn2C(C)C)c(=O)[nH]1.
What is the InChIKey of tris(4-amino-5-methyl-1-propan-2-ylpyrimidin-2-one);2-amino-7-propan-2-yl-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-but-3-enyl-9-propan-2-yl-1H-purin-6-one;2,5-dimethyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane;tris(5-methyl-1-propan-2-ylpyrimidine-2,4-dione);9-propan-2-yl-N-prop-2-enylpurin-6-amine;1-propan-2-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is KAYMTZIOZDWOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O.C11H12F3N3.C11H15N5.C11H15N3O.C10H11F3N4O.3C8H13N3O.3C8H12N2O2.2CH4/c1-4-5-6-9-14-11-10(12(17)15-9)13-7-16(11)8(2)3;1-6(2)17-5-7(11(12,13)14)9-8(15)3-4-16-10(9)17;1-4-5-12-10-9-11(14-6-13-10)16(7-15-9)8(2)3;1-6(2)14-5-7(3)9-10(14)12-8(4)13-11(9)15;1-4(2)17-3-5(10(11,12)13)6-7(17)15-9(14)16-8(6)18;3*1-5(2)11-4-6(3)7(9)10-8(11)12;3*1-5(2)10-4-6(3)7(11)9-8(10)12;;/h4,7-8H,1,5-6H2,2-3H3,(H,14,15,17);3-6H,1-2H3,(H2,15,16);4,6-8H,1,5H2,2-3H3,(H,12,13,14);5-6H,1-4H3,(H,12,13,15);3-4H,1-2H3,(H3,14,15,16,18);3*4-5H,1-3H3,(H2,9,10,12);3*4-5H,1-3H3,(H,9,11,12);2*1H4.
What are the key properties of tris(4-amino-5-methyl-1-propan-2-ylpyrimidin-2-one);2-amino-7-propan-2-yl-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-but-3-enyl-9-propan-2-yl-1H-purin-6-one;2,5-dimethyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane;tris(5-methyl-1-propan-2-ylpyrimidine-2,4-dione);9-propan-2-yl-N-prop-2-enylpurin-6-amine;1-propan-2-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-4-amine?
tris(4-amino-5-methyl-1-propan-2-ylpyrimidin-2-one);2-amino-7-propan-2-yl-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-but-3-enyl-9-propan-2-yl-1H-purin-6-one;2,5-dimethyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane;tris(5-methyl-1-propan-2-ylpyrimidine-2,4-dione);9-propan-2-yl-N-prop-2-enylpurin-6-amine;1-propan-2-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 2196.58 g/mol, XLogP of 15.57, 17 rotatable bonds, 12 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-amino-5-methyl-1-propan-2-ylpyrimidin-2-one);2-amino-7-propan-2-yl-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-but-3-enyl-9-propan-2-yl-1H-purin-6-one;2,5-dimethyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane;tris(5-methyl-1-propan-2-ylpyrimidine-2,4-dione);9-propan-2-yl-N-prop-2-enylpurin-6-amine;1-propan-2-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 159081858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).