N-cyclopentyl-N-[5-[(2-oxopyrrolidin-3-yl)methyl]-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]formamide

C28H39N7O2 — CID 154974166

IUPACN-cyclopentyl-N-[5-[(2-oxopyrrolidin-3-yl)methyl]-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]formamide
SMILESCC(C)N1CCN(c2ccc(Nc3ncc(CC4CCNC4=O)c(N(C=O)C4CCCC4)n3)cc2)CC1
InChIInChI=1S/C28H39N7O2/c1-20(2)33-13-15-34(16-14-33)24-9-7-23(8-10-24)31-28-30-18-22(17-21-11-12-29-27(21)37)26(32-28)35(19-36)25-5-3-4-6-25/h7-10,18-21,25H,3-6,11-17H2,1-2H3,(H,29,37)(H,30,31,32)
InChIKeyUXLMDTGOPLGQHR-UHFFFAOYSA-N
MW505.67 g/mol
LogP3.33
Rot. Bonds9

About N-cyclopentyl-N-[5-[(2-oxopyrrolidin-3-yl)methyl]-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]formamide

N-cyclopentyl-N-[5-[(2-oxopyrrolidin-3-yl)methyl]-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]formamide (PubChem CID 154974166) has the molecular formula C28H39N7O2 and a molecular weight of 505.67 g/mol. Its IUPAC name is N-cyclopentyl-N-[5-[(2-oxopyrrolidin-3-yl)methyl]-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]formamide.

Molecular Properties

Compound NameN-cyclopentyl-N-[5-[(2-oxopyrrolidin-3-yl)methyl]-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]formamide
PubChem CID154974166
Molecular FormulaC28H39N7O2
Molecular Weight505.67 g/mol
Exact Mass505.32
IUPAC NameN-cyclopentyl-N-[5-[(2-oxopyrrolidin-3-yl)methyl]-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]formamide
SMILESCC(C)N1CCN(c2ccc(Nc3ncc(CC4CCNC4=O)c(N(C=O)C4CCCC4)n3)cc2)CC1
InChIInChI=1S/C28H39N7O2/c1-20(2)33-13-15-34(16-14-33)24-9-7-23(8-10-24)31-28-30-18-22(17-21-11-12-29-27(21)37)26(32-28)35(19-36)25-5-3-4-6-25/h7-10,18-21,25H,3-6,11-17H2,1-2H3,(H,29,37)(H,30,31,32)
InChIKeyUXLMDTGOPLGQHR-UHFFFAOYSA-N
XLogP3.33
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.67
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-N-[5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]formamide
CID 154974632
N-[4-[cyclopentyl(formyl)amino]-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]acetamide
CID 89374545
11-cyclopentyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-5,6,7,8-tetrahydropyrimido[4,5-e][1,4]diazonine-9,10-dione
CID 154974412
N-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidin-4-yl]-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]formamide
CID 154974385
CID 89175679
CID 89175679
(2,5-dimethoxyphenyl)methyl-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
CID 69068245
(3S)-3-methyl-6-[[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 69058030
7-(4-piperazin-1-ylanilino)-3-propan-2-yl-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138530946
8-phenyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-6-prop-2-enylpyrimido[4,5-d]pyridazin-5-one
CID 89388423
2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-oxopyrrolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
CID 171546969
8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 134135542
8-cyclopentyl-2-(4-piperazin-1-ylanilino)-6,8-dihydro-5H-quinazolin-7-one
CID 10135072

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N-[5-[(2-oxopyrrolidin-3-yl)methyl]-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]formamide?
The IUPAC name of N-cyclopentyl-N-[5-[(2-oxopyrrolidin-3-yl)methyl]-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]formamide (CID 154974166) is N-cyclopentyl-N-[5-[(2-oxopyrrolidin-3-yl)methyl]-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]formamide.
What is the SMILES notation for N-cyclopentyl-N-[5-[(2-oxopyrrolidin-3-yl)methyl]-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]formamide?
The canonical SMILES for N-cyclopentyl-N-[5-[(2-oxopyrrolidin-3-yl)methyl]-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]formamide is CC(C)N1CCN(c2ccc(Nc3ncc(CC4CCNC4=O)c(N(C=O)C4CCCC4)n3)cc2)CC1.
What is the InChIKey of N-cyclopentyl-N-[5-[(2-oxopyrrolidin-3-yl)methyl]-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]formamide?
The InChIKey is UXLMDTGOPLGQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O2/c1-20(2)33-13-15-34(16-14-33)24-9-7-23(8-10-24)31-28-30-18-22(17-21-11-12-29-27(21)37)26(32-28)35(19-36)25-5-3-4-6-25/h7-10,18-21,25H,3-6,11-17H2,1-2H3,(H,29,37)(H,30,31,32).
What are the key properties of N-cyclopentyl-N-[5-[(2-oxopyrrolidin-3-yl)methyl]-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]formamide?
N-cyclopentyl-N-[5-[(2-oxopyrrolidin-3-yl)methyl]-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]formamide has a molecular weight of 505.67 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N-[5-[(2-oxopyrrolidin-3-yl)methyl]-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]formamide is sourced from PubChem (CID 154974166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).