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

C21H16ClF2N9O — CID 86763021

IUPAC2,4-diamino-6-[[(1S)-1-[5-chloro-8-fluoro-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)nc2c(F)ccc(Cl)c2c1=O
InChIInChI=1S/C21H16ClF2N9O/c1-8-13(24)6-28-7-14(8)33-19(30-16-12(23)4-3-11(22)15(16)20(33)34)9(2)29-18-10(5-25)17(26)31-21(27)32-18/h3-4,6-7,9H,1-2H3,(H5,26,27,29,31,32)/t9-/m0/s1
InChIKeyANIAHGLOTUMVMG-VIFPVBQESA-N
MW483.87 g/mol
LogP3.02
Rot. Bonds4

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

2,4-diamino-6-[[(1S)-1-[5-chloro-8-fluoro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 86763021) has the molecular formula C21H16ClF2N9O and a molecular weight of 483.87 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-[5-chloro-8-fluoro-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-8-fluoro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID86763021
Molecular FormulaC21H16ClF2N9O
Molecular Weight483.87 g/mol
Exact Mass483.11
IUPAC Name2,4-diamino-6-[[(1S)-1-[5-chloro-8-fluoro-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)nc2c(F)ccc(Cl)c2c1=O
InChIInChI=1S/C21H16ClF2N9O/c1-8-13(24)6-28-7-14(8)33-19(30-16-12(23)4-3-11(22)15(16)20(33)34)9(2)29-18-10(5-25)17(26)31-21(27)32-18/h3-4,6-7,9H,1-2H3,(H5,26,27,29,31,32)/t9-/m0/s1
InChIKeyANIAHGLOTUMVMG-VIFPVBQESA-N
XLogP3.02
TPSA161.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.87
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2,4-diamino-6-[[(1S)-1-[5-chloro-8-fluoro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-[5-chloro-8-fluoro-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-8-fluoro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 86763021) is 2,4-diamino-6-[[(1S)-1-[5-chloro-8-fluoro-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-8-fluoro-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-8-fluoro-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)nc2c(F)ccc(Cl)c2c1=O.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-[5-chloro-8-fluoro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is ANIAHGLOTUMVMG-VIFPVBQESA-N. The full InChI is InChI=1S/C21H16ClF2N9O/c1-8-13(24)6-28-7-14(8)33-19(30-16-12(23)4-3-11(22)15(16)20(33)34)9(2)29-18-10(5-25)17(26)31-21(27)32-18/h3-4,6-7,9H,1-2H3,(H5,26,27,29,31,32)/t9-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-[5-chloro-8-fluoro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-[5-chloro-8-fluoro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 483.87 g/mol, XLogP of 3.02, 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-8-fluoro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 86763021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).