2-[4-(4-ethylpiperazin-1-yl)anilino]-4-methyl-8-propyl-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one

C27H32N6OS — CID 69012955

IUPAC2-[4-(4-ethylpiperazin-1-yl)anilino]-4-methyl-8-propyl-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCCCn1c(=O)c(-c2cccs2)cc2c(C)nc(Nc3ccc(N4CCN(CC)CC4)cc3)nc21
InChIInChI=1S/C27H32N6OS/c1-4-12-33-25-22(18-23(26(33)34)24-7-6-17-35-24)19(3)28-27(30-25)29-20-8-10-21(11-9-20)32-15-13-31(5-2)14-16-32/h6-11,17-18H,4-5,12-16H2,1-3H3,(H,28,29,30)
InChIKeyLZXHEMWTSKSSIP-UHFFFAOYSA-N
MW488.66 g/mol
LogP5.12
Rot. Bonds7

About 2-[4-(4-ethylpiperazin-1-yl)anilino]-4-methyl-8-propyl-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one

2-[4-(4-ethylpiperazin-1-yl)anilino]-4-methyl-8-propyl-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 69012955) has the molecular formula C27H32N6OS and a molecular weight of 488.66 g/mol. Its IUPAC name is 2-[4-(4-ethylpiperazin-1-yl)anilino]-4-methyl-8-propyl-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-(4-ethylpiperazin-1-yl)anilino]-4-methyl-8-propyl-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one
PubChem CID69012955
Molecular FormulaC27H32N6OS
Molecular Weight488.66 g/mol
Exact Mass488.24
IUPAC Name2-[4-(4-ethylpiperazin-1-yl)anilino]-4-methyl-8-propyl-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCCCn1c(=O)c(-c2cccs2)cc2c(C)nc(Nc3ccc(N4CCN(CC)CC4)cc3)nc21
InChIInChI=1S/C27H32N6OS/c1-4-12-33-25-22(18-23(26(33)34)24-7-6-17-35-24)19(3)28-27(30-25)29-20-8-10-21(11-9-20)32-15-13-31(5-2)14-16-32/h6-11,17-18H,4-5,12-16H2,1-3H3,(H,28,29,30)
InChIKeyLZXHEMWTSKSSIP-UHFFFAOYSA-N
XLogP5.12
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.66
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-ethylpiperazin-1-yl)anilino]-4-methyl-6-phenyl-8-propylpyrido[2,3-d]pyrimidin-7-one
CID 69009267
8-ethyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1H-pyrazol-5-yl)pyrido[2,3-d]pyrimidin-7-one
CID 71129330
8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyrido[2,3-d]pyrimidin-7-one
CID 70934065
3-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591782
6-(2,3-dihydrofuran-3-yl)-8-ethyl-4-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 71131660
8-cyclopentyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride
CID 68605600
5-ethynyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 171547324
2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-methyl-1,3,5-triazine-2,4-diamine
CID 91527858
8-ethyl-2-[[5-(4-ethylpiperazin-1-yl)-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]amino]-6-(3-fluorophenyl)-4-methylpyrido[2,3-d]pyrimidin-7-one
CID 143628649
6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 89474054
N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 16557769
6-bromo-8-cyclopentyl-4-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 25096679

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylpiperazin-1-yl)anilino]-4-methyl-8-propyl-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[4-(4-ethylpiperazin-1-yl)anilino]-4-methyl-8-propyl-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one (CID 69012955) is 2-[4-(4-ethylpiperazin-1-yl)anilino]-4-methyl-8-propyl-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[4-(4-ethylpiperazin-1-yl)anilino]-4-methyl-8-propyl-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[4-(4-ethylpiperazin-1-yl)anilino]-4-methyl-8-propyl-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one is CCCn1c(=O)c(-c2cccs2)cc2c(C)nc(Nc3ccc(N4CCN(CC)CC4)cc3)nc21.
What is the InChIKey of 2-[4-(4-ethylpiperazin-1-yl)anilino]-4-methyl-8-propyl-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is LZXHEMWTSKSSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6OS/c1-4-12-33-25-22(18-23(26(33)34)24-7-6-17-35-24)19(3)28-27(30-25)29-20-8-10-21(11-9-20)32-15-13-31(5-2)14-16-32/h6-11,17-18H,4-5,12-16H2,1-3H3,(H,28,29,30).
What are the key properties of 2-[4-(4-ethylpiperazin-1-yl)anilino]-4-methyl-8-propyl-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one?
2-[4-(4-ethylpiperazin-1-yl)anilino]-4-methyl-8-propyl-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 488.66 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylpiperazin-1-yl)anilino]-4-methyl-8-propyl-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 69012955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).