2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)pyrrolidin-2-yl]-3-[3-(difluoromethyl)phenyl]-4-oxoquinazoline-8-carbonitrile

C25H19F2N9O — CID 118677591

IUPAC2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)pyrrolidin-2-yl]-3-[3-(difluoromethyl)phenyl]-4-oxoquinazoline-8-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1N1CCCC1c1nc2c(C#N)cccc2c(=O)n1-c1cccc(C(F)F)c1
InChIInChI=1S/C25H19F2N9O/c26-20(27)13-4-1-6-15(10-13)36-23(32-19-14(11-28)5-2-7-16(19)24(36)37)18-8-3-9-35(18)22-17(12-29)21(30)33-25(31)34-22/h1-2,4-7,10,18,20H,3,8-9H2,(H4,30,31,33,34)
InChIKeyVLLAMKWYMNGXCR-UHFFFAOYSA-N
MW499.49 g/mol
LogP3.36
Rot. Bonds4

About 2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)pyrrolidin-2-yl]-3-[3-(difluoromethyl)phenyl]-4-oxoquinazoline-8-carbonitrile

2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)pyrrolidin-2-yl]-3-[3-(difluoromethyl)phenyl]-4-oxoquinazoline-8-carbonitrile (PubChem CID 118677591) has the molecular formula C25H19F2N9O and a molecular weight of 499.49 g/mol. Its IUPAC name is 2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)pyrrolidin-2-yl]-3-[3-(difluoromethyl)phenyl]-4-oxoquinazoline-8-carbonitrile.

Molecular Properties

Compound Name2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)pyrrolidin-2-yl]-3-[3-(difluoromethyl)phenyl]-4-oxoquinazoline-8-carbonitrile
PubChem CID118677591
Molecular FormulaC25H19F2N9O
Molecular Weight499.49 g/mol
Exact Mass499.17
IUPAC Name2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)pyrrolidin-2-yl]-3-[3-(difluoromethyl)phenyl]-4-oxoquinazoline-8-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1N1CCCC1c1nc2c(C#N)cccc2c(=O)n1-c1cccc(C(F)F)c1
InChIInChI=1S/C25H19F2N9O/c26-20(27)13-4-1-6-15(10-13)36-23(32-19-14(11-28)5-2-7-16(19)24(36)37)18-8-3-9-35(18)22-17(12-29)21(30)33-25(31)34-22/h1-2,4-7,10,18,20H,3,8-9H2,(H4,30,31,33,34)
InChIKeyVLLAMKWYMNGXCR-UHFFFAOYSA-N
XLogP3.36
TPSA163.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)pyrrolidin-2-yl]-3-[3-(difluoromethyl)phenyl]-4-oxoquinazoline-8-carbonitrile?
The IUPAC name of 2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)pyrrolidin-2-yl]-3-[3-(difluoromethyl)phenyl]-4-oxoquinazoline-8-carbonitrile (CID 118677591) is 2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)pyrrolidin-2-yl]-3-[3-(difluoromethyl)phenyl]-4-oxoquinazoline-8-carbonitrile.
What is the SMILES notation for 2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)pyrrolidin-2-yl]-3-[3-(difluoromethyl)phenyl]-4-oxoquinazoline-8-carbonitrile?
The canonical SMILES for 2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)pyrrolidin-2-yl]-3-[3-(difluoromethyl)phenyl]-4-oxoquinazoline-8-carbonitrile is N#Cc1c(N)nc(N)nc1N1CCCC1c1nc2c(C#N)cccc2c(=O)n1-c1cccc(C(F)F)c1.
What is the InChIKey of 2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)pyrrolidin-2-yl]-3-[3-(difluoromethyl)phenyl]-4-oxoquinazoline-8-carbonitrile?
The InChIKey is VLLAMKWYMNGXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N9O/c26-20(27)13-4-1-6-15(10-13)36-23(32-19-14(11-28)5-2-7-16(19)24(36)37)18-8-3-9-35(18)22-17(12-29)21(30)33-25(31)34-22/h1-2,4-7,10,18,20H,3,8-9H2,(H4,30,31,33,34).
What are the key properties of 2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)pyrrolidin-2-yl]-3-[3-(difluoromethyl)phenyl]-4-oxoquinazoline-8-carbonitrile?
2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)pyrrolidin-2-yl]-3-[3-(difluoromethyl)phenyl]-4-oxoquinazoline-8-carbonitrile has a molecular weight of 499.49 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)pyrrolidin-2-yl]-3-[3-(difluoromethyl)phenyl]-4-oxoquinazoline-8-carbonitrile is sourced from PubChem (CID 118677591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).