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

C23H20ClN9O — CID 86763264

IUPAC2,4-diamino-6-[[(1S)-1-[5-chloro-3-(5-cyclopropyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(C2CC2)c1
InChIInChI=1S/C23H20ClN9O/c1-11(29-20-15(8-25)19(26)31-23(27)32-20)21-30-17-4-2-3-16(24)18(17)22(34)33(21)14-7-13(9-28-10-14)12-5-6-12/h2-4,7,9-12H,5-6H2,1H3,(H5,26,27,29,31,32)/t11-/m0/s1
InChIKeyWVBXXFRDRUYJPZ-NSHDSACASA-N
MW473.93 g/mol
LogP3.31
Rot. Bonds5

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

2,4-diamino-6-[[(1S)-1-[5-chloro-3-(5-cyclopropyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 86763264) has the molecular formula C23H20ClN9O and a molecular weight of 473.93 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(5-cyclopropyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-[5-chloro-3-(5-cyclopropyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID86763264
Molecular FormulaC23H20ClN9O
Molecular Weight473.93 g/mol
Exact Mass473.15
IUPAC Name2,4-diamino-6-[[(1S)-1-[5-chloro-3-(5-cyclopropyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(C2CC2)c1
InChIInChI=1S/C23H20ClN9O/c1-11(29-20-15(8-25)19(26)31-23(27)32-20)21-30-17-4-2-3-16(24)18(17)22(34)33(21)14-7-13(9-28-10-14)12-5-6-12/h2-4,7,9-12H,5-6H2,1H3,(H5,26,27,29,31,32)/t11-/m0/s1
InChIKeyWVBXXFRDRUYJPZ-NSHDSACASA-N
XLogP3.31
TPSA161.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.93
LogP ≤ 53.31
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-cyclopropyl-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-cyclopropyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 86763264) is 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(5-cyclopropyl-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-cyclopropyl-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-cyclopropyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(C2CC2)c1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(5-cyclopropyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is WVBXXFRDRUYJPZ-NSHDSACASA-N. The full InChI is InChI=1S/C23H20ClN9O/c1-11(29-20-15(8-25)19(26)31-23(27)32-20)21-30-17-4-2-3-16(24)18(17)22(34)33(21)14-7-13(9-28-10-14)12-5-6-12/h2-4,7,9-12H,5-6H2,1H3,(H5,26,27,29,31,32)/t11-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(5-cyclopropyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(5-cyclopropyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 473.93 g/mol, XLogP of 3.31, 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-cyclopropyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 86763264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).