2,4-diamino-6-[2-[3-(3-cyanophenyl)-5,8-difluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

C22H15F2N9O — CID 90236900

IUPAC2,4-diamino-6-[2-[3-(3-cyanophenyl)-5,8-difluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cccc(-n2c(CCNc3nc(N)nc(N)c3C#N)nc3c(F)ccc(F)c3c2=O)c1
InChIInChI=1S/C22H15F2N9O/c23-14-4-5-15(24)18-17(14)21(34)33(12-3-1-2-11(8-12)9-25)16(30-18)6-7-29-20-13(10-26)19(27)31-22(28)32-20/h1-5,8H,6-7H2,(H5,27,28,29,31,32)
InChIKeyHOLBPCCSBIFDPR-UHFFFAOYSA-N
MW459.42 g/mol
LogP2.02
Rot. Bonds5

About 2,4-diamino-6-[2-[3-(3-cyanophenyl)-5,8-difluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

2,4-diamino-6-[2-[3-(3-cyanophenyl)-5,8-difluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 90236900) has the molecular formula C22H15F2N9O and a molecular weight of 459.42 g/mol. Its IUPAC name is 2,4-diamino-6-[2-[3-(3-cyanophenyl)-5,8-difluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[2-[3-(3-cyanophenyl)-5,8-difluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID90236900
Molecular FormulaC22H15F2N9O
Molecular Weight459.42 g/mol
Exact Mass459.14
IUPAC Name2,4-diamino-6-[2-[3-(3-cyanophenyl)-5,8-difluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cccc(-n2c(CCNc3nc(N)nc(N)c3C#N)nc3c(F)ccc(F)c3c2=O)c1
InChIInChI=1S/C22H15F2N9O/c23-14-4-5-15(24)18-17(14)21(34)33(12-3-1-2-11(8-12)9-25)16(30-18)6-7-29-20-13(10-26)19(27)31-22(28)32-20/h1-5,8H,6-7H2,(H5,27,28,29,31,32)
InChIKeyHOLBPCCSBIFDPR-UHFFFAOYSA-N
XLogP2.02
TPSA172.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[2-[3-(3-cyanophenyl)-5,8-difluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[2-[3-(3-cyanophenyl)-5,8-difluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 90236900) is 2,4-diamino-6-[2-[3-(3-cyanophenyl)-5,8-difluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[2-[3-(3-cyanophenyl)-5,8-difluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[2-[3-(3-cyanophenyl)-5,8-difluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is N#Cc1cccc(-n2c(CCNc3nc(N)nc(N)c3C#N)nc3c(F)ccc(F)c3c2=O)c1.
What is the InChIKey of 2,4-diamino-6-[2-[3-(3-cyanophenyl)-5,8-difluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is HOLBPCCSBIFDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N9O/c23-14-4-5-15(24)18-17(14)21(34)33(12-3-1-2-11(8-12)9-25)16(30-18)6-7-29-20-13(10-26)19(27)31-22(28)32-20/h1-5,8H,6-7H2,(H5,27,28,29,31,32).
What are the key properties of 2,4-diamino-6-[2-[3-(3-cyanophenyl)-5,8-difluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[2-[3-(3-cyanophenyl)-5,8-difluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 459.42 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[2-[3-(3-cyanophenyl)-5,8-difluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90236900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).