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

C27H24F3N7O2 — CID 158064537

IUPAC7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4N[C@H]4CCOC4)nc32)cc1
InChIInChI=1S/C27H24F3N7O2/c1-36-14-21(27(28,29)30)34-25(36)17-6-4-16(5-7-17)13-37-22(38)11-18-12-32-24(35-26(18)37)20-3-2-9-31-23(20)33-19-8-10-39-15-19/h2-7,9,12,14,19H,8,10-11,13,15H2,1H3,(H,31,33)/t19-/m0/s1
InChIKeyGJUZAMMXFYRCDP-IBGZPJMESA-N
MW535.53 g/mol
LogP4.25
Rot. Bonds6

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

7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158064537) has the molecular formula C27H24F3N7O2 and a molecular weight of 535.53 g/mol. Its IUPAC name is 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID158064537
Molecular FormulaC27H24F3N7O2
Molecular Weight535.53 g/mol
Exact Mass535.19
IUPAC Name7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4N[C@H]4CCOC4)nc32)cc1
InChIInChI=1S/C27H24F3N7O2/c1-36-14-21(27(28,29)30)34-25(36)17-6-4-16(5-7-17)13-37-22(38)11-18-12-32-24(35-26(18)37)20-3-2-9-31-23(20)33-19-8-10-39-15-19/h2-7,9,12,14,19H,8,10-11,13,15H2,1H3,(H,31,33)/t19-/m0/s1
InChIKeyGJUZAMMXFYRCDP-IBGZPJMESA-N
XLogP4.25
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158064537) is 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4N[C@H]4CCOC4)nc32)cc1.
What is the InChIKey of 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is GJUZAMMXFYRCDP-IBGZPJMESA-N. The full InChI is InChI=1S/C27H24F3N7O2/c1-36-14-21(27(28,29)30)34-25(36)17-6-4-16(5-7-17)13-37-22(38)11-18-12-32-24(35-26(18)37)20-3-2-9-31-23(20)33-19-8-10-39-15-19/h2-7,9,12,14,19H,8,10-11,13,15H2,1H3,(H,31,33)/t19-/m0/s1.
What are the key properties of 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 535.53 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158064537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).