4-amino-6-[(2S)-2-[5-chloro-3-(6-methoxy-3-pyridinyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile

C23H19ClN8O2 — CID 78321311

IUPAC4-amino-6-[(2S)-2-[5-chloro-3-(6-methoxy-3-pyridinyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESCOc1ccc(-n2c([C@@H]3CCCN3c3ncnc(N)c3C#N)nc3cccc(Cl)c3c2=O)cn1
InChIInChI=1S/C23H19ClN8O2/c1-34-18-8-7-13(11-27-18)32-22(30-16-5-2-4-15(24)19(16)23(32)33)17-6-3-9-31(17)21-14(10-25)20(26)28-12-29-21/h2,4-5,7-8,11-12,17H,3,6,9H2,1H3,(H2,26,28,29)/t17-/m0/s1
InChIKeyJRDLTJUYNQSLGY-KRWDZBQOSA-N
MW474.91 g/mol
LogP3.03
Rot. Bonds4

About 4-amino-6-[(2S)-2-[5-chloro-3-(6-methoxy-3-pyridinyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile

4-amino-6-[(2S)-2-[5-chloro-3-(6-methoxy-3-pyridinyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 78321311) has the molecular formula C23H19ClN8O2 and a molecular weight of 474.91 g/mol. Its IUPAC name is 4-amino-6-[(2S)-2-[5-chloro-3-(6-methoxy-3-pyridinyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[(2S)-2-[5-chloro-3-(6-methoxy-3-pyridinyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID78321311
Molecular FormulaC23H19ClN8O2
Molecular Weight474.91 g/mol
Exact Mass474.13
IUPAC Name4-amino-6-[(2S)-2-[5-chloro-3-(6-methoxy-3-pyridinyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESCOc1ccc(-n2c([C@@H]3CCCN3c3ncnc(N)c3C#N)nc3cccc(Cl)c3c2=O)cn1
InChIInChI=1S/C23H19ClN8O2/c1-34-18-8-7-13(11-27-18)32-22(30-16-5-2-4-15(24)19(16)23(32)33)17-6-3-9-31(17)21-14(10-25)20(26)28-12-29-21/h2,4-5,7-8,11-12,17H,3,6,9H2,1H3,(H2,26,28,29)/t17-/m0/s1
InChIKeyJRDLTJUYNQSLGY-KRWDZBQOSA-N
XLogP3.03
TPSA135.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.91
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

4-amino-6-[(2S,4S)-2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-4-methoxypyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 78320362
4-amino-6-[(2S)-2-[3-(3-methoxyphenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 73051647
4-[2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one
CID 134433511
4-[(2S)-2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 140862232
1-[3-[2-[(2S,4S)-1-(6-amino-5-cyanopyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea
CID 118571243
4-[2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137305400
2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294825
2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294823
4-[2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6-methyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 134427741
4-[(2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 140862233
4-amino-6-[(2S,4S)-4-hydroxy-2-[4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 90356450
2-amino-4-[(2S,4S)-4-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile
CID 121393679

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(2S)-2-[5-chloro-3-(6-methoxy-3-pyridinyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[(2S)-2-[5-chloro-3-(6-methoxy-3-pyridinyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile (CID 78321311) is 4-amino-6-[(2S)-2-[5-chloro-3-(6-methoxy-3-pyridinyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[(2S)-2-[5-chloro-3-(6-methoxy-3-pyridinyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[(2S)-2-[5-chloro-3-(6-methoxy-3-pyridinyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile is COc1ccc(-n2c([C@@H]3CCCN3c3ncnc(N)c3C#N)nc3cccc(Cl)c3c2=O)cn1.
What is the InChIKey of 4-amino-6-[(2S)-2-[5-chloro-3-(6-methoxy-3-pyridinyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is JRDLTJUYNQSLGY-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H19ClN8O2/c1-34-18-8-7-13(11-27-18)32-22(30-16-5-2-4-15(24)19(16)23(32)33)17-6-3-9-31(17)21-14(10-25)20(26)28-12-29-21/h2,4-5,7-8,11-12,17H,3,6,9H2,1H3,(H2,26,28,29)/t17-/m0/s1.
What are the key properties of 4-amino-6-[(2S)-2-[5-chloro-3-(6-methoxy-3-pyridinyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
4-amino-6-[(2S)-2-[5-chloro-3-(6-methoxy-3-pyridinyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 474.91 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(2S)-2-[5-chloro-3-(6-methoxy-3-pyridinyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 78321311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).