tert-butyl 3-[2-[2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate

C30H39N7O4 — CID 159363602

IUPACtert-butyl 3-[2-[2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc4ccc(=O)n(CCC5CN(C(=O)OC(C)(C)C)C5)c4n3)cc2)[C@H](C)C1
InChIInChI=1S/C30H39N7O4/c1-20-17-34(21(2)38)14-15-36(20)25-9-7-24(8-10-25)32-28-31-16-23-6-11-26(39)37(27(23)33-28)13-12-22-18-35(19-22)29(40)41-30(3,4)5/h6-11,16,20,22H,12-15,17-19H2,1-5H3,(H,31,32,33)/t20-/m1/s1
InChIKeyFHQFPOQIQMSQJF-HXUWFJFHSA-N
MW561.69 g/mol
LogP3.85
Rot. Bonds6

About tert-butyl 3-[2-[2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate

tert-butyl 3-[2-[2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate (PubChem CID 159363602) has the molecular formula C30H39N7O4 and a molecular weight of 561.69 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate
PubChem CID159363602
Molecular FormulaC30H39N7O4
Molecular Weight561.69 g/mol
Exact Mass561.31
IUPAC Nametert-butyl 3-[2-[2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc4ccc(=O)n(CCC5CN(C(=O)OC(C)(C)C)C5)c4n3)cc2)[C@H](C)C1
InChIInChI=1S/C30H39N7O4/c1-20-17-34(21(2)38)14-15-36(20)25-9-7-24(8-10-25)32-28-31-16-23-6-11-26(39)37(27(23)33-28)13-12-22-18-35(19-22)29(40)41-30(3,4)5/h6-11,16,20,22H,12-15,17-19H2,1-5H3,(H,31,32,33)/t20-/m1/s1
InChIKeyFHQFPOQIQMSQJF-HXUWFJFHSA-N
XLogP3.85
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.69
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[2-[2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
tert-butyl 3-[2-(2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylate
CID 156748113
2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156511116
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-(4-acetylpiperazin-1-yl)anilino]-8-[2-(4-prop-2-enoylpiperazin-1-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156511055
formaldehyde;3-methoxypropanal;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156748179
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
2-(3-piperidin-1-ylanilino)-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156511050
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-[[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
8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[4-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 156511227
2-[3-[(4-butanoylpiperazin-1-yl)methyl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;ethane
CID 156748037

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate (CID 159363602) is tert-butyl 3-[2-[2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate is CC(=O)N1CCN(c2ccc(Nc3ncc4ccc(=O)n(CCC5CN(C(=O)OC(C)(C)C)C5)c4n3)cc2)[C@H](C)C1.
What is the InChIKey of tert-butyl 3-[2-[2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate?
The InChIKey is FHQFPOQIQMSQJF-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H39N7O4/c1-20-17-34(21(2)38)14-15-36(20)25-9-7-24(8-10-25)32-28-31-16-23-6-11-26(39)37(27(23)33-28)13-12-22-18-35(19-22)29(40)41-30(3,4)5/h6-11,16,20,22H,12-15,17-19H2,1-5H3,(H,31,32,33)/t20-/m1/s1.
What are the key properties of tert-butyl 3-[2-[2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate?
tert-butyl 3-[2-[2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate has a molecular weight of 561.69 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 159363602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).