8-chloro-2-[3-(3-pyrrolidin-1-ylprop-1-ynyl)anilino]-6H-pyrimido[5,4-c]quinolin-5-one

C24H20ClN5O — CID 163797141

IUPAC8-chloro-2-[3-(3-pyrrolidin-1-ylprop-1-ynyl)anilino]-6H-pyrimido[5,4-c]quinolin-5-one
SMILESO=c1[nH]c2cc(Cl)ccc2c2nc(Nc3cccc(C#CCN4CCCC4)c3)ncc12
InChIInChI=1S/C24H20ClN5O/c25-17-8-9-19-21(14-17)28-23(31)20-15-26-24(29-22(19)20)27-18-7-3-5-16(13-18)6-4-12-30-10-1-2-11-30/h3,5,7-9,13-15H,1-2,10-12H2,(H,28,31)(H,26,27,29)
InChIKeyNBTXSVWZTKZJQY-UHFFFAOYSA-N
MW429.91 g/mol
LogP4.32
Rot. Bonds3

About 8-chloro-2-[3-(3-pyrrolidin-1-ylprop-1-ynyl)anilino]-6H-pyrimido[5,4-c]quinolin-5-one

8-chloro-2-[3-(3-pyrrolidin-1-ylprop-1-ynyl)anilino]-6H-pyrimido[5,4-c]quinolin-5-one (PubChem CID 163797141) has the molecular formula C24H20ClN5O and a molecular weight of 429.91 g/mol. Its IUPAC name is 8-chloro-2-[3-(3-pyrrolidin-1-ylprop-1-ynyl)anilino]-6H-pyrimido[5,4-c]quinolin-5-one.

Molecular Properties

Compound Name8-chloro-2-[3-(3-pyrrolidin-1-ylprop-1-ynyl)anilino]-6H-pyrimido[5,4-c]quinolin-5-one
PubChem CID163797141
Molecular FormulaC24H20ClN5O
Molecular Weight429.91 g/mol
Exact Mass429.14
IUPAC Name8-chloro-2-[3-(3-pyrrolidin-1-ylprop-1-ynyl)anilino]-6H-pyrimido[5,4-c]quinolin-5-one
SMILESO=c1[nH]c2cc(Cl)ccc2c2nc(Nc3cccc(C#CCN4CCCC4)c3)ncc12
InChIInChI=1S/C24H20ClN5O/c25-17-8-9-19-21(14-17)28-23(31)20-15-26-24(29-22(19)20)27-18-7-3-5-16(13-18)6-4-12-30-10-1-2-11-30/h3,5,7-9,13-15H,1-2,10-12H2,(H,28,31)(H,26,27,29)
InChIKeyNBTXSVWZTKZJQY-UHFFFAOYSA-N
XLogP4.32
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloroanilino)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851931
8-amino-2-(3-aminoanilino)-5H-pyrimido[5,4-c]isoquinolin-6-one
CID 118926653
3-[[7-(2,6-difluorophenyl)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenol
CID 154548601
9-hydroxy-8-nitro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrimido[5,4-c]isoquinolin-6-one
CID 118926683
1-[3-(3,5-dichlorophenyl)prop-2-ynyl]pyrrolidine
CID 10989934
2-N-[3-(3-chlorophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 24798343
3-[3-[[4-(3-chloro-4-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]prop-2-yn-1-ol
CID 46196524
4-chloro-N-[3-(3-hydroxyprop-1-ynyl)phenyl]benzamide
CID 60803971
N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-4-sulfonamide
CID 62063001
N-[3-(3-hydroxyprop-1-ynyl)phenyl]pyrazine-2-carboxamide
CID 62200673
6-(2,5-dichlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 137437143
1-(2,5-difluorophenyl)-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea
CID 11167130

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[3-(3-pyrrolidin-1-ylprop-1-ynyl)anilino]-6H-pyrimido[5,4-c]quinolin-5-one?
The IUPAC name of 8-chloro-2-[3-(3-pyrrolidin-1-ylprop-1-ynyl)anilino]-6H-pyrimido[5,4-c]quinolin-5-one (CID 163797141) is 8-chloro-2-[3-(3-pyrrolidin-1-ylprop-1-ynyl)anilino]-6H-pyrimido[5,4-c]quinolin-5-one.
What is the SMILES notation for 8-chloro-2-[3-(3-pyrrolidin-1-ylprop-1-ynyl)anilino]-6H-pyrimido[5,4-c]quinolin-5-one?
The canonical SMILES for 8-chloro-2-[3-(3-pyrrolidin-1-ylprop-1-ynyl)anilino]-6H-pyrimido[5,4-c]quinolin-5-one is O=c1[nH]c2cc(Cl)ccc2c2nc(Nc3cccc(C#CCN4CCCC4)c3)ncc12.
What is the InChIKey of 8-chloro-2-[3-(3-pyrrolidin-1-ylprop-1-ynyl)anilino]-6H-pyrimido[5,4-c]quinolin-5-one?
The InChIKey is NBTXSVWZTKZJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O/c25-17-8-9-19-21(14-17)28-23(31)20-15-26-24(29-22(19)20)27-18-7-3-5-16(13-18)6-4-12-30-10-1-2-11-30/h3,5,7-9,13-15H,1-2,10-12H2,(H,28,31)(H,26,27,29).
What are the key properties of 8-chloro-2-[3-(3-pyrrolidin-1-ylprop-1-ynyl)anilino]-6H-pyrimido[5,4-c]quinolin-5-one?
8-chloro-2-[3-(3-pyrrolidin-1-ylprop-1-ynyl)anilino]-6H-pyrimido[5,4-c]quinolin-5-one has a molecular weight of 429.91 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[3-(3-pyrrolidin-1-ylprop-1-ynyl)anilino]-6H-pyrimido[5,4-c]quinolin-5-one is sourced from PubChem (CID 163797141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).