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

C29H33F2N11O2 — CID 168853625

IUPAC(1S,2S,4R)-4-[1-(2-fluoroethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methoxycyclohexane-1-carboxamide
SMILESCO[C@H]1C[C@H](c2nc(Nc3cc(C)[nH]n3)c3cnn(CCF)c3n2)CC[C@@H]1C(=O)N[C@@H](C)c1ccc(-n2cc(F)cn2)nc1
InChIInChI=1S/C29H33F2N11O2/c1-16-10-24(40-39-16)36-27-22-14-34-41(9-8-30)28(22)38-26(37-27)18-4-6-21(23(11-18)44-3)29(43)35-17(2)19-5-7-25(32-12-19)42-15-20(31)13-33-42/h5,7,10,12-15,17-18,21,23H,4,6,8-9,11H2,1-3H3,(H,35,43)(H2,36,37,38,39,40)/t17-,18+,21-,23-/m0/s1
InChIKeyCAWPSXNGAFKQBE-OXHIVJRSSA-N
MW605.65 g/mol
LogP4.07
Rot. Bonds10

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

(1S,2S,4R)-4-[1-(2-fluoroethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methoxycyclohexane-1-carboxamide (PubChem CID 168853625) has the molecular formula C29H33F2N11O2 and a molecular weight of 605.65 g/mol. Its IUPAC name is (1S,2S,4R)-4-[1-(2-fluoroethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,4R)-4-[1-(2-fluoroethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methoxycyclohexane-1-carboxamide
PubChem CID168853625
Molecular FormulaC29H33F2N11O2
Molecular Weight605.65 g/mol
Exact Mass605.28
IUPAC Name(1S,2S,4R)-4-[1-(2-fluoroethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methoxycyclohexane-1-carboxamide
SMILESCO[C@H]1C[C@H](c2nc(Nc3cc(C)[nH]n3)c3cnn(CCF)c3n2)CC[C@@H]1C(=O)N[C@@H](C)c1ccc(-n2cc(F)cn2)nc1
InChIInChI=1S/C29H33F2N11O2/c1-16-10-24(40-39-16)36-27-22-14-34-41(9-8-30)28(22)38-26(37-27)18-4-6-21(23(11-18)44-3)29(43)35-17(2)19-5-7-25(32-12-19)42-15-20(31)13-33-42/h5,7,10,12-15,17-18,21,23H,4,6,8-9,11H2,1-3H3,(H,35,43)(H2,36,37,38,39,40)/t17-,18+,21-,23-/m0/s1
InChIKeyCAWPSXNGAFKQBE-OXHIVJRSSA-N
XLogP4.07
TPSA153.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.65
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (1S,2S,4R)-4-[1-(2-fluoroethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methoxycyclohexane-1-carboxamide with MolForge

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Related Compounds

Pralsetinib
CID 129073603
6-N-[(2,4-difluorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 168278835
6-N-[(2,4-difluorophenyl)methyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 168279513
4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one
CID 146635568
2-(3,4-difluorophenyl)-1-[4-[[3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone
CID 162649657
2-(2,4-difluorophenyl)-1-[4-[[3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone
CID 162661845
4-N-(5-tert-butyl-1H-pyrazol-3-yl)-6-N-[(2,4-difluorophenyl)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 168280630
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[(2,4-difluorophenyl)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 168286062
N-[3-(7-{1-[1-(tetrahydrofuran-2-ylacetyl)piperidin-4-yl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea
CID 57384358
US9999619, Example 104
CID 67391356
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(3-methoxypropyl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 89698154
1-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 92044679

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-4-[1-(2-fluoroethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methoxycyclohexane-1-carboxamide?
The IUPAC name of (1S,2S,4R)-4-[1-(2-fluoroethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methoxycyclohexane-1-carboxamide (CID 168853625) is (1S,2S,4R)-4-[1-(2-fluoroethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for (1S,2S,4R)-4-[1-(2-fluoroethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methoxycyclohexane-1-carboxamide?
The canonical SMILES for (1S,2S,4R)-4-[1-(2-fluoroethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methoxycyclohexane-1-carboxamide is CO[C@H]1C[C@H](c2nc(Nc3cc(C)[nH]n3)c3cnn(CCF)c3n2)CC[C@@H]1C(=O)N[C@@H](C)c1ccc(-n2cc(F)cn2)nc1.
What is the InChIKey of (1S,2S,4R)-4-[1-(2-fluoroethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methoxycyclohexane-1-carboxamide?
The InChIKey is CAWPSXNGAFKQBE-OXHIVJRSSA-N. The full InChI is InChI=1S/C29H33F2N11O2/c1-16-10-24(40-39-16)36-27-22-14-34-41(9-8-30)28(22)38-26(37-27)18-4-6-21(23(11-18)44-3)29(43)35-17(2)19-5-7-25(32-12-19)42-15-20(31)13-33-42/h5,7,10,12-15,17-18,21,23H,4,6,8-9,11H2,1-3H3,(H,35,43)(H2,36,37,38,39,40)/t17-,18+,21-,23-/m0/s1.
What are the key properties of (1S,2S,4R)-4-[1-(2-fluoroethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methoxycyclohexane-1-carboxamide?
(1S,2S,4R)-4-[1-(2-fluoroethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methoxycyclohexane-1-carboxamide has a molecular weight of 605.65 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-4-[1-(2-fluoroethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 168853625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).