[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol

C33H40FN9O4S — CID 167426376

IUPAC[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol
SMILESCN1CCC(Oc2ccc(-c3cnc(Nc4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)cc3NC3CCC(F)(CO)CC3)nc2)CC1
InChIInChI=1S/C33H40FN9O4S/c1-42-14-9-24(10-15-42)47-25-2-5-28(36-18-25)27-19-37-31(16-29(27)39-23-6-11-33(34,21-44)12-7-23)40-30-8-13-35-32(41-30)22-17-38-43(20-22)48(45,46)26-3-4-26/h2,5,8,13,16-20,23-24,26,44H,3-4,6-7,9-12,14-15,21H2,1H3,(H2,35,37,39,40,41)
InChIKeyGACUCWDEXNVICH-UHFFFAOYSA-N
MW677.81 g/mol
LogP4.41
Rot. Bonds11

About [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol

[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol (PubChem CID 167426376) has the molecular formula C33H40FN9O4S and a molecular weight of 677.81 g/mol. Its IUPAC name is [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol.

Molecular Properties

Compound Name[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol
PubChem CID167426376
Molecular FormulaC33H40FN9O4S
Molecular Weight677.81 g/mol
Exact Mass677.29
IUPAC Name[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol
SMILESCN1CCC(Oc2ccc(-c3cnc(Nc4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)cc3NC3CCC(F)(CO)CC3)nc2)CC1
InChIInChI=1S/C33H40FN9O4S/c1-42-14-9-24(10-15-42)47-25-2-5-28(36-18-25)27-19-37-31(16-29(27)39-23-6-11-33(34,21-44)12-7-23)40-30-8-13-35-32(41-30)22-17-38-43(20-22)48(45,46)26-3-4-26/h2,5,8,13,16-20,23-24,26,44H,3-4,6-7,9-12,14-15,21H2,1H3,(H2,35,37,39,40,41)
InChIKeyGACUCWDEXNVICH-UHFFFAOYSA-N
XLogP4.41
TPSA160.28 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.81
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol 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

US10144734, Example 719
CID 134497164
[2-[5-Cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethanesulfonamide
CID 71611744
2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-(3-methylsulfonylpropoxy)-N-pyridin-4-ylpyrimidin-4-amine
CID 71611885
2-[5-cyclopropyl-1-(4-ethoxy-2,6-difluorobenzyl)-4-methyl-1H-pyrazol-3-yl]-5-[2-(methylsulfonyl)ethoxy]-N-(pyridin-4-yl)pyrimidin-4-amine
CID 71612266
N-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide
CID 86567851
2-amino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)pyridin-4-yl]pyridin-3-yl]oxymethyl]-4-methylpentan-1-ol;(2S)-1-[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-ylpyridin-3-yl]oxy-2,4-dimethylpentan-2-amine
CID 137459502
(7S)-2,7-diamino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-6-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-4,7,9-trimethyldecan-1-ol
CID 137459504
5-[2-(difluoromethoxy)-5-(2-methyl-2-methylsulfonylpropoxy)-4-pyridinyl]-N-(2,6-dimethylpyrimidin-4-yl)pyrazolo[1,5-a]pyridin-2-amine
CID 164605741
4-[[2-[[2-(1-Cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]oxy]cyclohexan-1-ol
CID 167425720
4-[[2-[[2-(1-Cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
CID 167426236
4-[[2-[[2-(1-Cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxypyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
CID 167426263
2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4,4-difluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine
CID 167426266

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol?
The IUPAC name of [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol (CID 167426376) is [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol.
What is the SMILES notation for [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol?
The canonical SMILES for [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol is CN1CCC(Oc2ccc(-c3cnc(Nc4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)cc3NC3CCC(F)(CO)CC3)nc2)CC1.
What is the InChIKey of [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol?
The InChIKey is GACUCWDEXNVICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN9O4S/c1-42-14-9-24(10-15-42)47-25-2-5-28(36-18-25)27-19-37-31(16-29(27)39-23-6-11-33(34,21-44)12-7-23)40-30-8-13-35-32(41-30)22-17-38-43(20-22)48(45,46)26-3-4-26/h2,5,8,13,16-20,23-24,26,44H,3-4,6-7,9-12,14-15,21H2,1H3,(H2,35,37,39,40,41).
What are the key properties of [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol?
[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol has a molecular weight of 677.81 g/mol, XLogP of 4.41, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol is sourced from PubChem (CID 167426376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).