2,4-diamino-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile

C21H17ClFN9O — CID 86762831

IUPAC2,4-diamino-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile
SMILESCC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccnc1
InChIInChI=1S/C21H17ClFN9O/c1-2-14(28-18-11(8-24)17(25)30-21(26)31-18)19-29-16-13(23)6-5-12(22)15(16)20(33)32(19)10-4-3-7-27-9-10/h3-7,9,14H,2H2,1H3,(H5,25,26,28,30,31)/t14-/m0/s1
InChIKeyZXFUZHMXGJGAKU-AWEZNQCLSA-N
MW465.88 g/mol
LogP2.96
Rot. Bonds5

About 2,4-diamino-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile (PubChem CID 86762831) 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-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile
PubChem CID86762831
Molecular FormulaC21H17ClFN9O
Molecular Weight465.88 g/mol
Exact Mass465.12
IUPAC Name2,4-diamino-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile
SMILESCC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccnc1
InChIInChI=1S/C21H17ClFN9O/c1-2-14(28-18-11(8-24)17(25)30-21(26)31-18)19-29-16-13(23)6-5-12(22)15(16)20(33)32(19)10-4-3-7-27-9-10/h3-7,9,14H,2H2,1H3,(H5,25,26,28,30,31)/t14-/m0/s1
InChIKeyZXFUZHMXGJGAKU-AWEZNQCLSA-N
XLogP2.96
TPSA161.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.88
LogP ≤ 52.96
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-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile (CID 86762831) is 2,4-diamino-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile is CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccnc1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is ZXFUZHMXGJGAKU-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H17ClFN9O/c1-2-14(28-18-11(8-24)17(25)30-21(26)31-18)19-29-16-13(23)6-5-12(22)15(16)20(33)32(19)10-4-3-7-27-9-10/h3-7,9,14H,2H2,1H3,(H5,25,26,28,30,31)/t14-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 465.88 g/mol, XLogP of 2.96, 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-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 86762831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).