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

C27H37N7O2 — CID 154974412

IUPAC11-cyclopentyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-5,6,7,8-tetrahydropyrimido[4,5-e][1,4]diazonine-9,10-dione
SMILESCC(C)N1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C(=O)NCCC4)cc2)CC1
InChIInChI=1S/C27H37N7O2/c1-19(2)32-14-16-33(17-15-32)22-11-9-21(10-12-22)30-27-29-18-20-6-5-13-28-25(35)26(36)34(24(20)31-27)23-7-3-4-8-23/h9-12,18-19,23H,3-8,13-17H2,1-2H3,(H,28,35)(H,29,30,31)
InChIKeyPFIAENJYQXTLOS-UHFFFAOYSA-N
MW491.64 g/mol
LogP3.09
Rot. Bonds5

About 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

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 (PubChem CID 154974412) has the molecular formula C27H37N7O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-cyclopentyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-5,6,7,8-tetrahydropyrimido[4,5-e][1,4]diazonine-9,10-dione
PubChem CID154974412
Molecular FormulaC27H37N7O2
Molecular Weight491.64 g/mol
Exact Mass491.30
IUPAC Name11-cyclopentyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-5,6,7,8-tetrahydropyrimido[4,5-e][1,4]diazonine-9,10-dione
SMILESCC(C)N1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C(=O)NCCC4)cc2)CC1
InChIInChI=1S/C27H37N7O2/c1-19(2)32-14-16-33(17-15-32)22-11-9-21(10-12-22)30-27-29-18-20-6-5-13-28-25(35)26(36)34(24(20)31-27)23-7-3-4-8-23/h9-12,18-19,23H,3-8,13-17H2,1-2H3,(H,28,35)(H,29,30,31)
InChIKeyPFIAENJYQXTLOS-UHFFFAOYSA-N
XLogP3.09
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.09
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': 'diketo_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

7-cyclopentyl-5,5-dimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-6-one
CID 58015854
N-cyclopentyl-N-[5-[(2-oxopyrrolidin-3-yl)methyl]-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]formamide
CID 154974166
8-cyclopentyl-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 68859625
tert-butyl 4-[4-[(1-cyclopentyl-2,2-dioxo-3,4-dihydropyrimido[4,5-c]thiazin-7-yl)amino]phenyl]piperazine-1-carboxylate
CID 10128647
8-cyclopentyl-2-(4-piperazin-1-ylanilino)-6,8-dihydro-5H-quinazolin-7-one
CID 10135072
1'-cyclopentyl-2-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]spiro[5,7-dihydropyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione
CID 154963600
8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 163387130
8-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one
CID 175313511
8-methyl-2-(4-piperazin-1-ylanilino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 142733067
1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 135550669
7-(2-chloro-6-fluorophenyl)-12-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503161
8-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one
CID 91144575

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C(=O)NCCC4)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is PFIAENJYQXTLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O2/c1-19(2)32-14-16-33(17-15-32)22-11-9-21(10-12-22)30-27-29-18-20-6-5-13-28-25(35)26(36)34(24(20)31-27)23-7-3-4-8-23/h9-12,18-19,23H,3-8,13-17H2,1-2H3,(H,28,35)(H,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 491.64 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154974412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).