tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate

C28H32FN7O3 — CID 155458493

IUPACtert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2F)CC1
InChIInChI=1S/C28H32FN7O3/c1-28(2,3)39-27(38)35-12-10-34(11-13-35)23-9-8-20(15-22(23)29)32-26-31-17-19-14-18(16-30)25(37)36(24(19)33-26)21-6-4-5-7-21/h8-9,14-15,17,21H,4-7,10-13H2,1-3H3,(H,31,32,33)
InChIKeyBILKLWQMYOKVRC-UHFFFAOYSA-N
MW533.61 g/mol
LogP4.72
Rot. Bonds4

About tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate (PubChem CID 155458493) has the molecular formula C28H32FN7O3 and a molecular weight of 533.61 g/mol. Its IUPAC name is tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate
PubChem CID155458493
Molecular FormulaC28H32FN7O3
Molecular Weight533.61 g/mol
Exact Mass533.26
IUPAC Nametert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2F)CC1
InChIInChI=1S/C28H32FN7O3/c1-28(2,3)39-27(38)35-12-10-34(11-13-35)23-9-8-20(15-22(23)29)32-26-31-17-19-14-18(16-30)25(37)36(24(19)33-26)21-6-4-5-7-21/h8-9,14-15,17,21H,4-7,10-13H2,1-3H3,(H,31,32,33)
InChIKeyBILKLWQMYOKVRC-UHFFFAOYSA-N
XLogP4.72
TPSA116.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperidine-1-carboxylate
CID 155458479
tert-butyl 4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoropiperidine-1-carboxylate;ethane
CID 155572371
tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 155458519
8-cyclopentyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458581
tert-butyl 4-[4-[[6-cyano-8-(2,3-dihydro-1H-inden-1-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 155572174
2-[[1-(1-acetylpiperidin-4-yl)indol-5-yl]amino]-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458409
methyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 11376429
methyl 7-cyclopentyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 150264377
8-cyclopentyl-2-[[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458828
tert-butyl 4-[4-[(8-cyclopentyl-5-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 11752697
8-cyclopentyl-2-[[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458625
tert-butyl 6-[(3-cyano-1-cyclopentyl-2-oxo-1,6-naphthyridin-7-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155458984

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate (CID 155458493) is tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate?
The InChIKey is BILKLWQMYOKVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O3/c1-28(2,3)39-27(38)35-12-10-34(11-13-35)23-9-8-20(15-22(23)29)32-26-31-17-19-14-18(16-30)25(37)36(24(19)33-26)21-6-4-5-7-21/h8-9,14-15,17,21H,4-7,10-13H2,1-3H3,(H,31,32,33).
What are the key properties of tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate has a molecular weight of 533.61 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 155458493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).