2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C22H15ClFN9O — CID 90235811

IUPAC2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccc(C#N)c1
InChIInChI=1S/C22H15ClFN9O/c1-10(29-19-13(9-26)18(27)31-22(28)32-19)20-30-17-15(24)6-5-14(23)16(17)21(34)33(20)12-4-2-3-11(7-12)8-25/h2-7,10H,1H3,(H5,27,28,29,31,32)/t10-/m0/s1
InChIKeyVJKYSINHVGWHOU-JTQLQIEISA-N
MW475.88 g/mol
LogP3.05
Rot. Bonds4

About 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 90235811) has the molecular formula C22H15ClFN9O and a molecular weight of 475.88 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID90235811
Molecular FormulaC22H15ClFN9O
Molecular Weight475.88 g/mol
Exact Mass475.11
IUPAC Name2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccc(C#N)c1
InChIInChI=1S/C22H15ClFN9O/c1-10(29-19-13(9-26)18(27)31-22(28)32-19)20-30-17-15(24)6-5-14(23)16(17)21(34)33(20)12-4-2-3-11(7-12)8-25/h2-7,10H,1H3,(H5,27,28,29,31,32)/t10-/m0/s1
InChIKeyVJKYSINHVGWHOU-JTQLQIEISA-N
XLogP3.05
TPSA172.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.88
LogP ≤ 53.05
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-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 90235811) is 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccc(C#N)c1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is VJKYSINHVGWHOU-JTQLQIEISA-N. The full InChI is InChI=1S/C22H15ClFN9O/c1-10(29-19-13(9-26)18(27)31-22(28)32-19)20-30-17-15(24)6-5-14(23)16(17)21(34)33(20)12-4-2-3-11(7-12)8-25/h2-7,10H,1H3,(H5,27,28,29,31,32)/t10-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 475.88 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90235811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).