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

C21H18ClN9O — CID 86762860

IUPAC2,4-diamino-6-[[(1S)-1-[5-chloro-3-(4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1ccncc1-n1c([C@H](C)Nc2nc(N)nc(N)c2C#N)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C21H18ClN9O/c1-10-6-7-26-9-15(10)31-19(28-14-5-3-4-13(22)16(14)20(31)32)11(2)27-18-12(8-23)17(24)29-21(25)30-18/h3-7,9,11H,1-2H3,(H5,24,25,27,29,30)/t11-/m0/s1
InChIKeyUAFKEIXHLUCWPA-NSHDSACASA-N
MW447.89 g/mol
LogP2.74
Rot. Bonds4

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

2,4-diamino-6-[[(1S)-1-[5-chloro-3-(4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 86762860) has the molecular formula C21H18ClN9O and a molecular weight of 447.89 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(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-(4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID86762860
Molecular FormulaC21H18ClN9O
Molecular Weight447.89 g/mol
Exact Mass447.13
IUPAC Name2,4-diamino-6-[[(1S)-1-[5-chloro-3-(4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1ccncc1-n1c([C@H](C)Nc2nc(N)nc(N)c2C#N)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C21H18ClN9O/c1-10-6-7-26-9-15(10)31-19(28-14-5-3-4-13(22)16(14)20(31)32)11(2)27-18-12(8-23)17(24)29-21(25)30-18/h3-7,9,11H,1-2H3,(H5,24,25,27,29,30)/t11-/m0/s1
InChIKeyUAFKEIXHLUCWPA-NSHDSACASA-N
XLogP2.74
TPSA161.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 52.74
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-(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-(4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 86762860) is 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(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-(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-(4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is Cc1ccncc1-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-(4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is UAFKEIXHLUCWPA-NSHDSACASA-N. The full InChI is InChI=1S/C21H18ClN9O/c1-10-6-7-26-9-15(10)31-19(28-14-5-3-4-13(22)16(14)20(31)32)11(2)27-18-12(8-23)17(24)29-21(25)30-18/h3-7,9,11H,1-2H3,(H5,24,25,27,29,30)/t11-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 447.89 g/mol, XLogP of 2.74, 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-(4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 86762860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).