1-[4-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]-3-cyclopentylurea

C21H29N7O — CID 122549706

IUPAC1-[4-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]-3-cyclopentylurea
SMILESNc1ccnc(N2CCN(Cc3ccc(NC(=O)NC4CCCC4)cc3)CC2)n1
InChIInChI=1S/C21H29N7O/c22-19-9-10-23-20(26-19)28-13-11-27(12-14-28)15-16-5-7-18(8-6-16)25-21(29)24-17-3-1-2-4-17/h5-10,17H,1-4,11-15H2,(H2,22,23,26)(H2,24,25,29)
InChIKeyTUNQVXYNSOAXRY-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.45
Rot. Bonds5

About 1-[4-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]-3-cyclopentylurea

1-[4-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]-3-cyclopentylurea (PubChem CID 122549706) has the molecular formula C21H29N7O and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-[4-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]-3-cyclopentylurea.

Molecular Properties

Compound Name1-[4-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]-3-cyclopentylurea
PubChem CID122549706
Molecular FormulaC21H29N7O
Molecular Weight395.51 g/mol
Exact Mass395.24
IUPAC Name1-[4-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]-3-cyclopentylurea
SMILESNc1ccnc(N2CCN(Cc3ccc(NC(=O)NC4CCCC4)cc3)CC2)n1
InChIInChI=1S/C21H29N7O/c22-19-9-10-23-20(26-19)28-13-11-27(12-14-28)15-16-5-7-18(8-6-16)25-21(29)24-17-3-1-2-4-17/h5-10,17H,1-4,11-15H2,(H2,22,23,26)(H2,24,25,29)
InChIKeyTUNQVXYNSOAXRY-UHFFFAOYSA-N
XLogP2.45
TPSA99.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]-3-cyclopentylurea 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

1-cyclohexyl-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
CID 60591547
1-(4-chlorophenyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
CID 47049584
1-cyclohexyl-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea
CID 2810981
2-(4-benzylpiperazin-1-yl)-N-cyclopentylpyrimidin-4-amine
CID 112884158
1-cyclohexyl-3-[4-(hydroxymethyl)phenyl]urea
CID 64793584
2-(4-benzylpiperazin-1-yl)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109309427
1-cyclopentyl-3-[5-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea
CID 58430706
1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea
CID 17464843
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)urea
CID 6465310
1-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
CID 56877941
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-cyclohexylurea
CID 90545849
1-cyclohexyl-3-[4-(cyclohexylamino)phenyl]urea
CID 112980754

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]-3-cyclopentylurea?
The IUPAC name of 1-[4-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]-3-cyclopentylurea (CID 122549706) is 1-[4-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]-3-cyclopentylurea.
What is the SMILES notation for 1-[4-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]-3-cyclopentylurea?
The canonical SMILES for 1-[4-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]-3-cyclopentylurea is Nc1ccnc(N2CCN(Cc3ccc(NC(=O)NC4CCCC4)cc3)CC2)n1.
What is the InChIKey of 1-[4-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]-3-cyclopentylurea?
The InChIKey is TUNQVXYNSOAXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O/c22-19-9-10-23-20(26-19)28-13-11-27(12-14-28)15-16-5-7-18(8-6-16)25-21(29)24-17-3-1-2-4-17/h5-10,17H,1-4,11-15H2,(H2,22,23,26)(H2,24,25,29).
What are the key properties of 1-[4-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]-3-cyclopentylurea?
1-[4-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]-3-cyclopentylurea has a molecular weight of 395.51 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(4-aminopyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]-3-cyclopentylurea is sourced from PubChem (CID 122549706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).