4-[7,7-dimethyl-5-[1-(trifluoromethyl)cyclopropyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C24H26F3N9 — CID 155376503

IUPAC4-[7,7-dimethyl-5-[1-(trifluoromethyl)cyclopropyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)CCC(C)(C)n1c-2nnc1C1(C(F)(F)F)CC1
InChIInChI=1S/C24H26F3N9/c1-14-12-28-21(30-17-5-9-29-34(17)4)31-18(14)15-11-16-19-32-33-20(23(6-7-23)24(25,26)27)36(19)22(2,3)8-10-35(16)13-15/h5,9,11-13H,6-8,10H2,1-4H3,(H,28,30,31)
InChIKeyGGOJBTYEYWDJAE-UHFFFAOYSA-N
MW497.53 g/mol
LogP4.72
Rot. Bonds4

About 4-[7,7-dimethyl-5-[1-(trifluoromethyl)cyclopropyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[7,7-dimethyl-5-[1-(trifluoromethyl)cyclopropyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 155376503) has the molecular formula C24H26F3N9 and a molecular weight of 497.53 g/mol. Its IUPAC name is 4-[7,7-dimethyl-5-[1-(trifluoromethyl)cyclopropyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[7,7-dimethyl-5-[1-(trifluoromethyl)cyclopropyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID155376503
Molecular FormulaC24H26F3N9
Molecular Weight497.53 g/mol
Exact Mass497.23
IUPAC Name4-[7,7-dimethyl-5-[1-(trifluoromethyl)cyclopropyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)CCC(C)(C)n1c-2nnc1C1(C(F)(F)F)CC1
InChIInChI=1S/C24H26F3N9/c1-14-12-28-21(30-17-5-9-29-34(17)4)31-18(14)15-11-16-19-32-33-20(23(6-7-23)24(25,26)27)36(19)22(2,3)8-10-35(16)13-15/h5,9,11-13H,6-8,10H2,1-4H3,(H,28,30,31)
InChIKeyGGOJBTYEYWDJAE-UHFFFAOYSA-N
XLogP4.72
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[7,7-dimethyl-5-[1-(trifluoromethyl)cyclopropyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine with MolForge

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Related Compounds

CID 146591637
CID 146591637
2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
CID 155184073
N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
CID 71664392
N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
CID 71664478
1-[2-(1,4-Diazepan-1-yl)pyrimidin-4-yl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridine
CID 89914468
US9670208, Example 317 4-(3-((4,4-difluorocyclohexyl)methyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
CID 118217096
8-(6-amino-3-pyridinyl)-N-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
CID 148225107
8-methyl-9-phenyl-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
CID 56602674
N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-9-(4-fluorophenyl)-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
CID 68059593
N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-8-methyl-9-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
CID 68059675
[1-(2-Pyrrolidin-1-yl-ethyl)-1H-pyrazol-4-yl]-[8-(4-trifluoromethyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-amine
CID 68777376
8-methyl-N-(1-methylpyrazol-3-yl)-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
CID 89708892

Frequently Asked Questions

What is the IUPAC name of 4-[7,7-dimethyl-5-[1-(trifluoromethyl)cyclopropyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[7,7-dimethyl-5-[1-(trifluoromethyl)cyclopropyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 155376503) is 4-[7,7-dimethyl-5-[1-(trifluoromethyl)cyclopropyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[7,7-dimethyl-5-[1-(trifluoromethyl)cyclopropyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[7,7-dimethyl-5-[1-(trifluoromethyl)cyclopropyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)CCC(C)(C)n1c-2nnc1C1(C(F)(F)F)CC1.
What is the InChIKey of 4-[7,7-dimethyl-5-[1-(trifluoromethyl)cyclopropyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is GGOJBTYEYWDJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N9/c1-14-12-28-21(30-17-5-9-29-34(17)4)31-18(14)15-11-16-19-32-33-20(23(6-7-23)24(25,26)27)36(19)22(2,3)8-10-35(16)13-15/h5,9,11-13H,6-8,10H2,1-4H3,(H,28,30,31).
What are the key properties of 4-[7,7-dimethyl-5-[1-(trifluoromethyl)cyclopropyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[7,7-dimethyl-5-[1-(trifluoromethyl)cyclopropyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 497.53 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7,7-dimethyl-5-[1-(trifluoromethyl)cyclopropyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 155376503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).