1-[4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]-3-methoxypropan-1-one

C25H32N6O2 — CID 134421024

IUPAC1-[4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]-3-methoxypropan-1-one
SMILESCOCCC(=O)C1CCC(n2cc(Nc3nccc(-c4ccc(CN)c(C)c4)n3)cn2)CC1
InChIInChI=1S/C25H32N6O2/c1-17-13-19(3-4-20(17)14-26)23-9-11-27-25(30-23)29-21-15-28-31(16-21)22-7-5-18(6-8-22)24(32)10-12-33-2/h3-4,9,11,13,15-16,18,22H,5-8,10,12,14,26H2,1-2H3,(H,27,29,30)
InChIKeyHCZZODQLLXWKAV-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.19
Rot. Bonds9

About 1-[4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]-3-methoxypropan-1-one

1-[4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]-3-methoxypropan-1-one (PubChem CID 134421024) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-[4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]-3-methoxypropan-1-one
PubChem CID134421024
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name1-[4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]-3-methoxypropan-1-one
SMILESCOCCC(=O)C1CCC(n2cc(Nc3nccc(-c4ccc(CN)c(C)c4)n3)cn2)CC1
InChIInChI=1S/C25H32N6O2/c1-17-13-19(3-4-20(17)14-26)23-9-11-27-25(30-23)29-21-15-28-31(16-21)22-7-5-18(6-8-22)24(32)10-12-33-2/h3-4,9,11,13,15-16,18,22H,5-8,10,12,14,26H2,1-2H3,(H,27,29,30)
InChIKeyHCZZODQLLXWKAV-UHFFFAOYSA-N
XLogP4.19
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]-3-methoxypropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]-3-methoxypropan-1-one?
The IUPAC name of 1-[4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]-3-methoxypropan-1-one (CID 134421024) is 1-[4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]-3-methoxypropan-1-one is COCCC(=O)C1CCC(n2cc(Nc3nccc(-c4ccc(CN)c(C)c4)n3)cn2)CC1.
What is the InChIKey of 1-[4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]-3-methoxypropan-1-one?
The InChIKey is HCZZODQLLXWKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-17-13-19(3-4-20(17)14-26)23-9-11-27-25(30-23)29-21-15-28-31(16-21)22-7-5-18(6-8-22)24(32)10-12-33-2/h3-4,9,11,13,15-16,18,22H,5-8,10,12,14,26H2,1-2H3,(H,27,29,30).
What are the key properties of 1-[4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]-3-methoxypropan-1-one?
1-[4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]-3-methoxypropan-1-one has a molecular weight of 448.57 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]-3-methoxypropan-1-one is sourced from PubChem (CID 134421024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).