1-methyl-4-[[5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-[[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-4-pyridinyl]amino]cyclohexan-1-ol

C33H40F3N9O2 — CID 171572433

IUPAC1-methyl-4-[[5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-[[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-4-pyridinyl]amino]cyclohexan-1-ol
SMILESCc1nn(CC(F)(F)F)cc1-c1nccc(Nc2cc(NC3CCC(C)(O)CC3)c(-c3ccc(OC4CCN(C)CC4)cn3)cn2)n1
InChIInChI=1S/C33H40F3N9O2/c1-21-26(19-45(43-21)20-33(34,35)36)31-37-13-8-29(42-31)41-30-16-28(40-22-6-11-32(2,46)12-7-22)25(18-39-30)27-5-4-24(17-38-27)47-23-9-14-44(3)15-10-23/h4-5,8,13,16-19,22-23,46H,6-7,9-12,14-15,20H2,1-3H3,(H2,37,39,40,41,42)
InChIKeyJWELJMCVXWHQNB-UHFFFAOYSA-N
MW651.74 g/mol
LogP5.99
Rot. Bonds9

About 1-methyl-4-[[5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-[[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-4-pyridinyl]amino]cyclohexan-1-ol

1-methyl-4-[[5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-[[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-4-pyridinyl]amino]cyclohexan-1-ol (PubChem CID 171572433) has the molecular formula C33H40F3N9O2 and a molecular weight of 651.74 g/mol. Its IUPAC name is 1-methyl-4-[[5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-[[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-4-pyridinyl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name1-methyl-4-[[5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-[[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-4-pyridinyl]amino]cyclohexan-1-ol
PubChem CID171572433
Molecular FormulaC33H40F3N9O2
Molecular Weight651.74 g/mol
Exact Mass651.33
IUPAC Name1-methyl-4-[[5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-[[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-4-pyridinyl]amino]cyclohexan-1-ol
SMILESCc1nn(CC(F)(F)F)cc1-c1nccc(Nc2cc(NC3CCC(C)(O)CC3)c(-c3ccc(OC4CCN(C)CC4)cn3)cn2)n1
InChIInChI=1S/C33H40F3N9O2/c1-21-26(19-45(43-21)20-33(34,35)36)31-37-13-8-29(42-31)41-30-16-28(40-22-6-11-32(2,46)12-7-22)25(18-39-30)27-5-4-24(17-38-27)47-23-9-14-44(3)15-10-23/h4-5,8,13,16-19,22-23,46H,6-7,9-12,14-15,20H2,1-3H3,(H2,37,39,40,41,42)
InChIKeyJWELJMCVXWHQNB-UHFFFAOYSA-N
XLogP5.99
TPSA126.14 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.74
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-methyl-4-[[5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-[[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-4-pyridinyl]amino]cyclohexan-1-ol 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

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-methoxy-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611179
US9765058, Example 2-2-10
CID 86580572
1-(Dimethylamino)-3-(4-(4-(6-morpholinopyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-ylamino)phenoxy)propan-2-ol
CID 10239038
(2S)-1-[[4-[3-(6-amino-5-methoxy-3-pyridinyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
CID 57856282
2-[3-(3-Methoxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
CID 118726564
2-[3-(3-Methoxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
CID 118726565
1-[4-[[4-[1-Cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]-4,4-difluorocyclohexan-1-ol
CID 149066952
2-[4-[[4-[1-Cyclopropyl-3-(4,4-difluorocyclohexyl)pyrazol-4-yl]oxypyridin-2-yl]amino]pyridin-2-yl]propan-2-ol
CID 150486404
2-[4-[[4-(1-Cyclopropyl-3-phenylpyrazol-4-yl)oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
CID 151595124
2-[6-[2-[4-(1-Ethylpiperidin-4-yl)oxyanilino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol
CID 156282976
1-[1-[4,5-Dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea
CID 163215590
1-[1-[4,5-Dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea
CID 163215596

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-[[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-4-pyridinyl]amino]cyclohexan-1-ol?
The IUPAC name of 1-methyl-4-[[5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-[[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-4-pyridinyl]amino]cyclohexan-1-ol (CID 171572433) is 1-methyl-4-[[5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-[[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-4-pyridinyl]amino]cyclohexan-1-ol.
What is the SMILES notation for 1-methyl-4-[[5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-[[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-4-pyridinyl]amino]cyclohexan-1-ol?
The canonical SMILES for 1-methyl-4-[[5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-[[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-4-pyridinyl]amino]cyclohexan-1-ol is Cc1nn(CC(F)(F)F)cc1-c1nccc(Nc2cc(NC3CCC(C)(O)CC3)c(-c3ccc(OC4CCN(C)CC4)cn3)cn2)n1.
What is the InChIKey of 1-methyl-4-[[5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-[[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-4-pyridinyl]amino]cyclohexan-1-ol?
The InChIKey is JWELJMCVXWHQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3N9O2/c1-21-26(19-45(43-21)20-33(34,35)36)31-37-13-8-29(42-31)41-30-16-28(40-22-6-11-32(2,46)12-7-22)25(18-39-30)27-5-4-24(17-38-27)47-23-9-14-44(3)15-10-23/h4-5,8,13,16-19,22-23,46H,6-7,9-12,14-15,20H2,1-3H3,(H2,37,39,40,41,42).
What are the key properties of 1-methyl-4-[[5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-[[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-4-pyridinyl]amino]cyclohexan-1-ol?
1-methyl-4-[[5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-[[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-4-pyridinyl]amino]cyclohexan-1-ol has a molecular weight of 651.74 g/mol, XLogP of 5.99, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-[[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-4-pyridinyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 171572433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).