4-amino-6-[(2S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile

C22H17ClN8O — CID 78321310

IUPAC4-amino-6-[(2S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1
InChIInChI=1S/C22H17ClN8O/c23-15-5-1-6-16-18(15)22(32)31(13-4-2-8-26-11-13)21(29-16)17-7-3-9-30(17)20-14(10-24)19(25)27-12-28-20/h1-2,4-6,8,11-12,17H,3,7,9H2,(H2,25,27,28)/t17-/m0/s1
InChIKeyZFWDHORKWLHUCN-KRWDZBQOSA-N
MW444.89 g/mol
LogP3.02
Rot. Bonds3

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

4-amino-6-[(2S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 78321310) has the molecular formula C22H17ClN8O and a molecular weight of 444.89 g/mol. Its IUPAC name is 4-amino-6-[(2S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[(2S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID78321310
Molecular FormulaC22H17ClN8O
Molecular Weight444.89 g/mol
Exact Mass444.12
IUPAC Name4-amino-6-[(2S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1
InChIInChI=1S/C22H17ClN8O/c23-15-5-1-6-16-18(15)22(32)31(13-4-2-8-26-11-13)21(29-16)17-7-3-9-30(17)20-14(10-24)19(25)27-12-28-20/h1-2,4-6,8,11-12,17H,3,7,9H2,(H2,25,27,28)/t17-/m0/s1
InChIKeyZFWDHORKWLHUCN-KRWDZBQOSA-N
XLogP3.02
TPSA126.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(2S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[(2S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile (CID 78321310) is 4-amino-6-[(2S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[(2S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[(2S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile is N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1.
What is the InChIKey of 4-amino-6-[(2S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is ZFWDHORKWLHUCN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H17ClN8O/c23-15-5-1-6-16-18(15)22(32)31(13-4-2-8-26-11-13)21(29-16)17-7-3-9-30(17)20-14(10-24)19(25)27-12-28-20/h1-2,4-6,8,11-12,17H,3,7,9H2,(H2,25,27,28)/t17-/m0/s1.
What are the key properties of 4-amino-6-[(2S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
4-amino-6-[(2S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 444.89 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(2S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 78321310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).