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

C23H20ClN9O — CID 164886637

IUPAC2,4-diamino-6-[(2S,5S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-5-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESC[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccnc2)N1c1nc(N)nc(N)c1C#N
InChIInChI=1S/C23H20ClN9O/c1-12-7-8-17(32(12)20-14(10-25)19(26)30-23(27)31-20)21-29-16-6-2-5-15(24)18(16)22(34)33(21)13-4-3-9-28-11-13/h2-6,9,11-12,17H,7-8H2,1H3,(H4,26,27,30,31)/t12-,17-/m0/s1
InChIKeyWALAECWNQSIPAM-SJCJKPOMSA-N
MW473.93 g/mol
LogP2.99
Rot. Bonds3

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

2,4-diamino-6-[(2S,5S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-5-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 164886637) has the molecular formula C23H20ClN9O and a molecular weight of 473.93 g/mol. Its IUPAC name is 2,4-diamino-6-[(2S,5S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-5-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[(2S,5S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-5-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID164886637
Molecular FormulaC23H20ClN9O
Molecular Weight473.93 g/mol
Exact Mass473.15
IUPAC Name2,4-diamino-6-[(2S,5S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-5-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESC[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccnc2)N1c1nc(N)nc(N)c1C#N
InChIInChI=1S/C23H20ClN9O/c1-12-7-8-17(32(12)20-14(10-25)19(26)30-23(27)31-20)21-29-16-6-2-5-15(24)18(16)22(34)33(21)13-4-3-9-28-11-13/h2-6,9,11-12,17H,7-8H2,1H3,(H4,26,27,30,31)/t12-,17-/m0/s1
InChIKeyWALAECWNQSIPAM-SJCJKPOMSA-N
XLogP2.99
TPSA152.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.93
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[(2S,5S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-5-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[(2S,5S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-5-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile (CID 164886637) is 2,4-diamino-6-[(2S,5S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-5-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[(2S,5S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-5-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[(2S,5S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-5-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile is C[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccnc2)N1c1nc(N)nc(N)c1C#N.
What is the InChIKey of 2,4-diamino-6-[(2S,5S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-5-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is WALAECWNQSIPAM-SJCJKPOMSA-N. The full InChI is InChI=1S/C23H20ClN9O/c1-12-7-8-17(32(12)20-14(10-25)19(26)30-23(27)31-20)21-29-16-6-2-5-15(24)18(16)22(34)33(21)13-4-3-9-28-11-13/h2-6,9,11-12,17H,7-8H2,1H3,(H4,26,27,30,31)/t12-,17-/m0/s1.
What are the key properties of 2,4-diamino-6-[(2S,5S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-5-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[(2S,5S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-5-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 473.93 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[(2S,5S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-5-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 164886637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).