2-(4-aminoanilino)-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one

C18H20N6O — CID 162109809

IUPAC2-(4-aminoanilino)-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
SMILESNc1ccc(Nc2ncc3ccc(=O)n(CCC4CNC4)c3n2)cc1
InChIInChI=1S/C18H20N6O/c19-14-2-4-15(5-3-14)22-18-21-11-13-1-6-16(25)24(17(13)23-18)8-7-12-9-20-10-12/h1-6,11-12,20H,7-10,19H2,(H,21,22,23)
InChIKeyOKJJTYUPQLYADL-UHFFFAOYSA-N
MW336.40 g/mol
LogP1.73
Rot. Bonds5

About 2-(4-aminoanilino)-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one

2-(4-aminoanilino)-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 162109809) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 2-(4-aminoanilino)-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-aminoanilino)-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID162109809
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name2-(4-aminoanilino)-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
SMILESNc1ccc(Nc2ncc3ccc(=O)n(CCC4CNC4)c3n2)cc1
InChIInChI=1S/C18H20N6O/c19-14-2-4-15(5-3-14)22-18-21-11-13-1-6-16(25)24(17(13)23-18)8-7-12-9-20-10-12/h1-6,11-12,20H,7-10,19H2,(H,21,22,23)
InChIKeyOKJJTYUPQLYADL-UHFFFAOYSA-N
XLogP1.73
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

8-ethyl-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-one
CID 5330206
2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156511085
2-anilino-8-butylpyrido[2,3-d]pyrimidin-7-one
CID 5330228
8-(cyclohexylmethyl)-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18374998
N-methyl-4-[4-[[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxamide
CID 156511127
2-[4-[benzyl(methyl)amino]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156511187
2-[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156511103
8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)ethyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 156748077
benzene;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 159793843
2-anilino-8-(2-naphthalen-2-ylethyl)pyrido[2,3-d]pyrimidin-7-one
CID 18375323
8-ethyl-2-(4-pyrrol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 5330218
2-(4-fluoro-3-methylanilino)-8-propylpyrido[2,3-d]pyrimidin-7-one
CID 10267671

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminoanilino)-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-(4-aminoanilino)-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one (CID 162109809) is 2-(4-aminoanilino)-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-aminoanilino)-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-aminoanilino)-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one is Nc1ccc(Nc2ncc3ccc(=O)n(CCC4CNC4)c3n2)cc1.
What is the InChIKey of 2-(4-aminoanilino)-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is OKJJTYUPQLYADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c19-14-2-4-15(5-3-14)22-18-21-11-13-1-6-16(25)24(17(13)23-18)8-7-12-9-20-10-12/h1-6,11-12,20H,7-10,19H2,(H,21,22,23).
What are the key properties of 2-(4-aminoanilino)-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one?
2-(4-aminoanilino)-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 336.40 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminoanilino)-8-[2-(azetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 162109809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).