2-[2-[1-[(3-morpholin-4-ylcyclohexyl)amino]ethenyl]-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine

C33H36N8O — CID 167203004

IUPAC2-[2-[1-[(3-morpholin-4-ylcyclohexyl)amino]ethenyl]-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESC=C(NC1CCCC(N2CCOCC2)C1)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1
InChIInChI=1S/C33H36N8O/c1-22(37-28-3-2-4-29(19-28)41-13-15-42-16-14-41)30-17-24-5-6-25(18-31(24)39-30)33-34-12-11-32(40-33)38-27-9-7-23(8-10-27)26-20-35-36-21-26/h5-12,17-18,20-21,28-29,37,39H,1-4,13-16,19H2,(H,35,36)(H,34,38,40)
InChIKeyNHYCYPVCKCFHLT-UHFFFAOYSA-N
MW560.71 g/mol
LogP5.96
Rot. Bonds8

About 2-[2-[1-[(3-morpholin-4-ylcyclohexyl)amino]ethenyl]-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine

2-[2-[1-[(3-morpholin-4-ylcyclohexyl)amino]ethenyl]-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 167203004) has the molecular formula C33H36N8O and a molecular weight of 560.71 g/mol. Its IUPAC name is 2-[2-[1-[(3-morpholin-4-ylcyclohexyl)amino]ethenyl]-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-[1-[(3-morpholin-4-ylcyclohexyl)amino]ethenyl]-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
PubChem CID167203004
Molecular FormulaC33H36N8O
Molecular Weight560.71 g/mol
Exact Mass560.30
IUPAC Name2-[2-[1-[(3-morpholin-4-ylcyclohexyl)amino]ethenyl]-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESC=C(NC1CCCC(N2CCOCC2)C1)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1
InChIInChI=1S/C33H36N8O/c1-22(37-28-3-2-4-29(19-28)41-13-15-42-16-14-41)30-17-24-5-6-25(18-31(24)39-30)33-34-12-11-32(40-33)38-27-9-7-23(8-10-27)26-20-35-36-21-26/h5-12,17-18,20-21,28-29,37,39H,1-4,13-16,19H2,(H,35,36)(H,34,38,40)
InChIKeyNHYCYPVCKCFHLT-UHFFFAOYSA-N
XLogP5.96
TPSA106.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.71
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[2-[1-[(3-morpholin-4-ylcyclohexyl)amino]ethenyl]-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopropyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137379449
N-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137379422
6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137379460
[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
CID 137387475
[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-(3-pyridin-4-ylpiperidin-1-yl)methanone
CID 137381745
2,6-diazaspiro[3.3]heptan-2-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
CID 137382104
(2-chloroimidazol-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
CID 137387474
N-(3-iodo-4-pyridinyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137381693
2-(2-pyrazol-1-yl-1H-indol-6-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 137387442
oxolan-3-yl 7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 137387745
2-[2-(1-methylpyrazol-4-yl)-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 137387808
N-[4-(1H-pyrazol-4-yl)phenyl]-2-(2-pyrimidin-4-yl-1H-indol-6-yl)pyrimidin-4-amine
CID 137387374

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[(3-morpholin-4-ylcyclohexyl)amino]ethenyl]-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of 2-[2-[1-[(3-morpholin-4-ylcyclohexyl)amino]ethenyl]-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine (CID 167203004) is 2-[2-[1-[(3-morpholin-4-ylcyclohexyl)amino]ethenyl]-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 2-[2-[1-[(3-morpholin-4-ylcyclohexyl)amino]ethenyl]-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 2-[2-[1-[(3-morpholin-4-ylcyclohexyl)amino]ethenyl]-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine is C=C(NC1CCCC(N2CCOCC2)C1)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1.
What is the InChIKey of 2-[2-[1-[(3-morpholin-4-ylcyclohexyl)amino]ethenyl]-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
The InChIKey is NHYCYPVCKCFHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O/c1-22(37-28-3-2-4-29(19-28)41-13-15-42-16-14-41)30-17-24-5-6-25(18-31(24)39-30)33-34-12-11-32(40-33)38-27-9-7-23(8-10-27)26-20-35-36-21-26/h5-12,17-18,20-21,28-29,37,39H,1-4,13-16,19H2,(H,35,36)(H,34,38,40).
What are the key properties of 2-[2-[1-[(3-morpholin-4-ylcyclohexyl)amino]ethenyl]-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
2-[2-[1-[(3-morpholin-4-ylcyclohexyl)amino]ethenyl]-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 560.71 g/mol, XLogP of 5.96, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[(3-morpholin-4-ylcyclohexyl)amino]ethenyl]-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 167203004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).