1-butyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]urea

C27H40N8O — CID 70327251

IUPAC1-butyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]urea
SMILESCCCCN(Cc1ccc(CN2CCN(C)CC2)cc1)C(=O)NN(CC(C)C)c1ccnc(C#N)n1
InChIInChI=1S/C27H40N8O/c1-5-6-13-34(21-24-9-7-23(8-10-24)20-33-16-14-32(4)15-17-33)27(36)31-35(19-22(2)3)26-11-12-29-25(18-28)30-26/h7-12,22H,5-6,13-17,19-21H2,1-4H3,(H,31,36)
InChIKeyWIBPDZMVNXQYKV-UHFFFAOYSA-N
MW492.67 g/mol
LogP3.48
Rot. Bonds11

About 1-butyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]urea

1-butyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]urea (PubChem CID 70327251) has the molecular formula C27H40N8O and a molecular weight of 492.67 g/mol. Its IUPAC name is 1-butyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-butyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]urea
PubChem CID70327251
Molecular FormulaC27H40N8O
Molecular Weight492.67 g/mol
Exact Mass492.33
IUPAC Name1-butyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]urea
SMILESCCCCN(Cc1ccc(CN2CCN(C)CC2)cc1)C(=O)NN(CC(C)C)c1ccnc(C#N)n1
InChIInChI=1S/C27H40N8O/c1-5-6-13-34(21-24-9-7-23(8-10-24)20-33-16-14-32(4)15-17-33)27(36)31-35(19-22(2)3)26-11-12-29-25(18-28)30-26/h7-12,22H,5-6,13-17,19-21H2,1-4H3,(H,31,36)
InChIKeyWIBPDZMVNXQYKV-UHFFFAOYSA-N
XLogP3.48
TPSA91.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.67
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[6-[butyl-[[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamoyl]amino]hexyl]acetamide
CID 70327257
N'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)pentanehydrazide;2,2,2-trifluoroacetic acid
CID 11689631
N'-(2-cyanopyrimidin-4-yl)-2-cyclopentyl-N'-(2-methylpropyl)acetohydrazide
CID 11666593
3,3-dimethylbutan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 11587788
cyclopentylmethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;ethane
CID 143197062
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(furan-3-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 46914338
ethane;[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 143197000
N'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[[4-(4-cyanophenyl)piperazin-1-yl]methyl]-N'-(2-methylpropyl)benzohydrazide
CID 143419529
N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(2-phenylethyl)benzohydrazide
CID 46914194
1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea
CID 11546978
N'-(5-chloro-2-cyanopyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-N'-(2-methylpropyl)benzohydrazide
CID 70313963
N-[(5-chloro-2-cyanopyrimidin-4-yl)-heptan-4-ylamino]formamide;3,3-difluorobutan-2-one;1-methyl-4-[(4-methylphenyl)methyl]piperazine
CID 143664035

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]urea?
The IUPAC name of 1-butyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]urea (CID 70327251) is 1-butyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]urea.
What is the SMILES notation for 1-butyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]urea?
The canonical SMILES for 1-butyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]urea is CCCCN(Cc1ccc(CN2CCN(C)CC2)cc1)C(=O)NN(CC(C)C)c1ccnc(C#N)n1.
What is the InChIKey of 1-butyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]urea?
The InChIKey is WIBPDZMVNXQYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N8O/c1-5-6-13-34(21-24-9-7-23(8-10-24)20-33-16-14-32(4)15-17-33)27(36)31-35(19-22(2)3)26-11-12-29-25(18-28)30-26/h7-12,22H,5-6,13-17,19-21H2,1-4H3,(H,31,36).
What are the key properties of 1-butyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]urea?
1-butyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]urea has a molecular weight of 492.67 g/mol, XLogP of 3.48, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]urea is sourced from PubChem (CID 70327251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).