2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C27H26F3N7O — CID 158113585

IUPAC2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)N(C)c1ncccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2
InChIInChI=1S/C27H26F3N7O/c1-16(2)36(4)26-20(6-5-11-31-26)23-32-13-19-12-22(38)37(25(19)34-23)14-17-7-9-18(10-8-17)24-33-21(15-35(24)3)27(28,29)30/h5-11,13,15-16H,12,14H2,1-4H3
InChIKeySFOKXDTYSUNXAU-UHFFFAOYSA-N
MW521.55 g/mol
LogP4.89
Rot. Bonds6

About 2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158113585) has the molecular formula C27H26F3N7O and a molecular weight of 521.55 g/mol. Its IUPAC name is 2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID158113585
Molecular FormulaC27H26F3N7O
Molecular Weight521.55 g/mol
Exact Mass521.22
IUPAC Name2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)N(C)c1ncccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2
InChIInChI=1S/C27H26F3N7O/c1-16(2)36(4)26-20(6-5-11-31-26)23-32-13-19-12-22(38)37(25(19)34-23)14-17-7-9-18(10-8-17)24-33-21(15-35(24)3)27(28,29)30/h5-11,13,15-16H,12,14H2,1-4H3
InChIKeySFOKXDTYSUNXAU-UHFFFAOYSA-N
XLogP4.89
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158113585) is 2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)N(C)c1ncccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.
What is the InChIKey of 2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is SFOKXDTYSUNXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O/c1-16(2)36(4)26-20(6-5-11-31-26)23-32-13-19-12-22(38)37(25(19)34-23)14-17-7-9-18(10-8-17)24-33-21(15-35(24)3)27(28,29)30/h5-11,13,15-16H,12,14H2,1-4H3.
What are the key properties of 2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 521.55 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158113585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).