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

C22H19ClFN9O — CID 86763020

IUPAC2,4-diamino-6-[[(1S)-1-[5-chloro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile
SMILESCC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(F)c1C
InChIInChI=1S/C22H19ClFN9O/c1-3-14(29-19-11(7-25)18(26)31-22(27)32-19)20-30-15-6-4-5-12(23)17(15)21(34)33(20)16-9-28-8-13(24)10(16)2/h4-6,8-9,14H,3H2,1-2H3,(H5,26,27,29,31,32)/t14-/m0/s1
InChIKeyKXPPUTDDXZVVDM-AWEZNQCLSA-N
MW479.91 g/mol
LogP3.27
Rot. Bonds5

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

2,4-diamino-6-[[(1S)-1-[5-chloro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile (PubChem CID 86763020) has the molecular formula C22H19ClFN9O and a molecular weight of 479.91 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]propyl]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]propyl]amino]pyrimidine-5-carbonitrile
PubChem CID86763020
Molecular FormulaC22H19ClFN9O
Molecular Weight479.91 g/mol
Exact Mass479.14
IUPAC Name2,4-diamino-6-[[(1S)-1-[5-chloro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile
SMILESCC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(F)c1C
InChIInChI=1S/C22H19ClFN9O/c1-3-14(29-19-11(7-25)18(26)31-22(27)32-19)20-30-15-6-4-5-12(23)17(15)21(34)33(20)16-9-28-8-13(24)10(16)2/h4-6,8-9,14H,3H2,1-2H3,(H5,26,27,29,31,32)/t14-/m0/s1
InChIKeyKXPPUTDDXZVVDM-AWEZNQCLSA-N
XLogP3.27
TPSA161.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.91
LogP ≤ 53.27
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]propyl]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]propyl]amino]pyrimidine-5-carbonitrile (CID 86763020) is 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]propyl]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]propyl]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]propyl]amino]pyrimidine-5-carbonitrile is CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(F)c1C.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is KXPPUTDDXZVVDM-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19ClFN9O/c1-3-14(29-19-11(7-25)18(26)31-22(27)32-19)20-30-15-6-4-5-12(23)17(15)21(34)33(20)16-9-28-8-13(24)10(16)2/h4-6,8-9,14H,3H2,1-2H3,(H5,26,27,29,31,32)/t14-/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]propyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 479.91 g/mol, XLogP of 3.27, 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-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 86763020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).