N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxamide

C31H38FN11O3 — CID 163457085

IUPACN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c3cnn(CC(C)(C)O)c3n2)CC1
InChIInChI=1S/C31H38FN11O3/c1-18-12-24(41-40-18)37-27-23-15-35-43(17-30(3,4)45)28(23)39-26(38-27)20-8-10-31(46-5,11-9-20)29(44)36-19(2)21-6-7-25(33-13-21)42-16-22(32)14-34-42/h6-7,12-16,19-20,45H,8-11,17H2,1-5H3,(H,36,44)(H2,37,38,39,40,41)/t19-,20?,31?/m0/s1
InChIKeyBLJKWOCAWBYUDO-YQTVFLROSA-N
MW631.72 g/mol
LogP4.01
Rot. Bonds10

About N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxamide

N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxamide (PubChem CID 163457085) has the molecular formula C31H38FN11O3 and a molecular weight of 631.72 g/mol. Its IUPAC name is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxamide
PubChem CID163457085
Molecular FormulaC31H38FN11O3
Molecular Weight631.72 g/mol
Exact Mass631.31
IUPAC NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c3cnn(CC(C)(C)O)c3n2)CC1
InChIInChI=1S/C31H38FN11O3/c1-18-12-24(41-40-18)37-27-23-15-35-43(17-30(3,4)45)28(23)39-26(38-27)20-8-10-31(46-5,11-9-20)29(44)36-19(2)21-6-7-25(33-13-21)42-16-22(32)14-34-42/h6-7,12-16,19-20,45H,8-11,17H2,1-5H3,(H,36,44)(H2,37,38,39,40,41)/t19-,20?,31?/m0/s1
InChIKeyBLJKWOCAWBYUDO-YQTVFLROSA-N
XLogP4.01
TPSA173.58 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.72
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxamide 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 N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxamide (CID 163457085) is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxamide is COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c3cnn(CC(C)(C)O)c3n2)CC1.
What is the InChIKey of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxamide?
The InChIKey is BLJKWOCAWBYUDO-YQTVFLROSA-N. The full InChI is InChI=1S/C31H38FN11O3/c1-18-12-24(41-40-18)37-27-23-15-35-43(17-30(3,4)45)28(23)39-26(38-27)20-8-10-31(46-5,11-9-20)29(44)36-19(2)21-6-7-25(33-13-21)42-16-22(32)14-34-42/h6-7,12-16,19-20,45H,8-11,17H2,1-5H3,(H,36,44)(H2,37,38,39,40,41)/t19-,20?,31?/m0/s1.
What are the key properties of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxamide?
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxamide has a molecular weight of 631.72 g/mol, XLogP of 4.01, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 163457085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).