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

C21H17ClFN9O — CID 86762886

IUPAC2,4-diamino-6-[[(1S)-1-[5-chloro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1c(F)cncc1-n1c([C@H](C)Nc2nc(N)nc(N)c2C#N)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C21H17ClFN9O/c1-9-13(23)7-27-8-15(9)32-19(29-14-5-3-4-12(22)16(14)20(32)33)10(2)28-18-11(6-24)17(25)30-21(26)31-18/h3-5,7-8,10H,1-2H3,(H5,25,26,28,30,31)/t10-/m0/s1
InChIKeyUISOZEPWNXYPCK-JTQLQIEISA-N
MW465.88 g/mol
LogP2.88
Rot. Bonds4

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

2,4-diamino-6-[[(1S)-1-[5-chloro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 86762886) has the molecular formula C21H17ClFN9O and a molecular weight of 465.88 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-[5-chloro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID86762886
Molecular FormulaC21H17ClFN9O
Molecular Weight465.88 g/mol
Exact Mass465.12
IUPAC Name2,4-diamino-6-[[(1S)-1-[5-chloro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1c(F)cncc1-n1c([C@H](C)Nc2nc(N)nc(N)c2C#N)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C21H17ClFN9O/c1-9-13(23)7-27-8-15(9)32-19(29-14-5-3-4-12(22)16(14)20(32)33)10(2)28-18-11(6-24)17(25)30-21(26)31-18/h3-5,7-8,10H,1-2H3,(H5,25,26,28,30,31)/t10-/m0/s1
InChIKeyUISOZEPWNXYPCK-JTQLQIEISA-N
XLogP2.88
TPSA161.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.88
LogP ≤ 52.88
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-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 86762886) is 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is Cc1c(F)cncc1-n1c([C@H](C)Nc2nc(N)nc(N)c2C#N)nc2cccc(Cl)c2c1=O.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is UISOZEPWNXYPCK-JTQLQIEISA-N. The full InChI is InChI=1S/C21H17ClFN9O/c1-9-13(23)7-27-8-15(9)32-19(29-14-5-3-4-12(22)16(14)20(32)33)10(2)28-18-11(6-24)17(25)30-21(26)31-18/h3-5,7-8,10H,1-2H3,(H5,25,26,28,30,31)/t10-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 465.88 g/mol, XLogP of 2.88, 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-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 86762886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).