7-[(2R)-2-[(1S)-1-(3,3-difluoroazetidin-1-yl)ethyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one

C27H31F2N7O3 — CID 177159730

IUPAC7-[(2R)-2-[(1S)-1-(3,3-difluoroazetidin-1-yl)ethyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one
SMILESCc1nc2cc(N3CCO[C@@H]([C@H](C)N4CC(F)(F)C4)C3)ccc2c(=O)n1CCn1ccc2c(ncn2C)c1=O
InChIInChI=1S/C27H31F2N7O3/c1-17(35-14-27(28,29)15-35)23-13-34(10-11-39-23)19-4-5-20-21(12-19)31-18(2)36(25(20)37)9-8-33-7-6-22-24(26(33)38)30-16-32(22)3/h4-7,12,16-17,23H,8-11,13-15H2,1-3H3/t17-,23+/m0/s1
InChIKeyFMHFFHQDWXPFND-GAJHUEQPSA-N
MW539.59 g/mol
LogP2.00
Rot. Bonds6

About 7-[(2R)-2-[(1S)-1-(3,3-difluoroazetidin-1-yl)ethyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one

7-[(2R)-2-[(1S)-1-(3,3-difluoroazetidin-1-yl)ethyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one (PubChem CID 177159730) has the molecular formula C27H31F2N7O3 and a molecular weight of 539.59 g/mol. Its IUPAC name is 7-[(2R)-2-[(1S)-1-(3,3-difluoroazetidin-1-yl)ethyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name7-[(2R)-2-[(1S)-1-(3,3-difluoroazetidin-1-yl)ethyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one
PubChem CID177159730
Molecular FormulaC27H31F2N7O3
Molecular Weight539.59 g/mol
Exact Mass539.25
IUPAC Name7-[(2R)-2-[(1S)-1-(3,3-difluoroazetidin-1-yl)ethyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one
SMILESCc1nc2cc(N3CCO[C@@H]([C@H](C)N4CC(F)(F)C4)C3)ccc2c(=O)n1CCn1ccc2c(ncn2C)c1=O
InChIInChI=1S/C27H31F2N7O3/c1-17(35-14-27(28,29)15-35)23-13-34(10-11-39-23)19-4-5-20-21(12-19)31-18(2)36(25(20)37)9-8-33-7-6-22-24(26(33)38)30-16-32(22)3/h4-7,12,16-17,23H,8-11,13-15H2,1-3H3/t17-,23+/m0/s1
InChIKeyFMHFFHQDWXPFND-GAJHUEQPSA-N
XLogP2.00
TPSA90.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[(1S)-1-(3,3-difluoroazetidin-1-yl)ethyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one?
The IUPAC name of 7-[(2R)-2-[(1S)-1-(3,3-difluoroazetidin-1-yl)ethyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one (CID 177159730) is 7-[(2R)-2-[(1S)-1-(3,3-difluoroazetidin-1-yl)ethyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one.
What is the SMILES notation for 7-[(2R)-2-[(1S)-1-(3,3-difluoroazetidin-1-yl)ethyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one?
The canonical SMILES for 7-[(2R)-2-[(1S)-1-(3,3-difluoroazetidin-1-yl)ethyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one is Cc1nc2cc(N3CCO[C@@H]([C@H](C)N4CC(F)(F)C4)C3)ccc2c(=O)n1CCn1ccc2c(ncn2C)c1=O.
What is the InChIKey of 7-[(2R)-2-[(1S)-1-(3,3-difluoroazetidin-1-yl)ethyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one?
The InChIKey is FMHFFHQDWXPFND-GAJHUEQPSA-N. The full InChI is InChI=1S/C27H31F2N7O3/c1-17(35-14-27(28,29)15-35)23-13-34(10-11-39-23)19-4-5-20-21(12-19)31-18(2)36(25(20)37)9-8-33-7-6-22-24(26(33)38)30-16-32(22)3/h4-7,12,16-17,23H,8-11,13-15H2,1-3H3/t17-,23+/m0/s1.
What are the key properties of 7-[(2R)-2-[(1S)-1-(3,3-difluoroazetidin-1-yl)ethyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one?
7-[(2R)-2-[(1S)-1-(3,3-difluoroazetidin-1-yl)ethyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one has a molecular weight of 539.59 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[(1S)-1-(3,3-difluoroazetidin-1-yl)ethyl]morpholin-4-yl]-2-methyl-3-[2-(1-methyl-4-oxoimidazo[4,5-c]pyridin-5-yl)ethyl]quinazolin-4-one is sourced from PubChem (CID 177159730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).