3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea

C31H34F3N9O2 — CID 152610939

IUPAC3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea
SMILESCn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(NC5COC5)n4)CC3)nc2)cn1
InChIInChI=1S/C31H34F3N9O2/c1-42-17-22(15-38-42)21-7-12-27(35-14-21)43(30(44)37-13-20-5-3-2-4-6-20)25-10-8-23(9-11-25)40-29-36-16-26(31(32,33)34)28(41-29)39-24-18-45-19-24/h2-7,12,14-17,23-25H,8-11,13,18-19H2,1H3,(H,37,44)(H2,36,39,40,41)
InChIKeyYZMWQVWTZQXIQK-UHFFFAOYSA-N
MW621.67 g/mol
LogP5.24
Rot. Bonds9

About 3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea

3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea (PubChem CID 152610939) has the molecular formula C31H34F3N9O2 and a molecular weight of 621.67 g/mol. Its IUPAC name is 3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea.

Molecular Properties

Compound Name3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea
PubChem CID152610939
Molecular FormulaC31H34F3N9O2
Molecular Weight621.67 g/mol
Exact Mass621.28
IUPAC Name3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea
SMILESCn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(NC5COC5)n4)CC3)nc2)cn1
InChIInChI=1S/C31H34F3N9O2/c1-42-17-22(15-38-42)21-7-12-27(35-14-21)43(30(44)37-13-20-5-3-2-4-6-20)25-10-8-23(9-11-25)40-29-36-16-26(31(32,33)34)28(41-29)39-24-18-45-19-24/h2-7,12,14-17,23-25H,8-11,13,18-19H2,1H3,(H,37,44)(H2,36,39,40,41)
InChIKeyYZMWQVWTZQXIQK-UHFFFAOYSA-N
XLogP5.24
TPSA122.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.67
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea 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-Methyl-3-{4-[4-morpholin-4-yl-1-(1-pyridin-3-ylmethyl-piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-phenyl}-urea
CID 25260915
Pyrazolo pyrimidine, 13
CID 44233160
Pyrazolo pyrimidine, 22
CID 44233390
1-methyl-3-(4-(4-morpholino-1-(piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)urea
CID 44232918
Pyrazolo pyrimidine, 14
CID 44233161
Pyrazolo pyrimidine, 16
CID 44233163
Pyrazolo pyrimidine, 17
CID 44233164
1-{4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl}-3-ethylurea
CID 25197240
1-(2-fluoroethyl)-3-(4-(4-morpholino-1-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)urea
CID 44606131
1-methyl-3-(4-(4-morpholino-1-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)urea
CID 44606304
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[2-(morpholin-4-yl)pyridin-4-yl]pyrimidin-4-yl]acetamide
CID 25138085
US10954216, Example 15
CID 142395452

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea?
The IUPAC name of 3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea (CID 152610939) is 3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea.
What is the SMILES notation for 3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea?
The canonical SMILES for 3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea is Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(NC5COC5)n4)CC3)nc2)cn1.
What is the InChIKey of 3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea?
The InChIKey is YZMWQVWTZQXIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N9O2/c1-42-17-22(15-38-42)21-7-12-27(35-14-21)43(30(44)37-13-20-5-3-2-4-6-20)25-10-8-23(9-11-25)40-29-36-16-26(31(32,33)34)28(41-29)39-24-18-45-19-24/h2-7,12,14-17,23-25H,8-11,13,18-19H2,1H3,(H,37,44)(H2,36,39,40,41).
What are the key properties of 3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea?
3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea has a molecular weight of 621.67 g/mol, XLogP of 5.24, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea is sourced from PubChem (CID 152610939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).