1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-[1-[3-[5-chloro-2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl]indol-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol

C35H33Cl2N11O — CID 135255473

IUPAC1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-[1-[3-[5-chloro-2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl]indol-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCNc1ncc(Cl)c(-c2c[nH]c3ccc(-n4cc(-c5nc(NC6CCC(O)(Cn7cc(N)cn7)CC6)ncc5Cl)c5ccccc54)cc23)n1
InChIInChI=1S/C35H33Cl2N11O/c1-39-33-41-15-27(36)31(45-33)25-14-40-29-7-6-22(12-24(25)29)48-18-26(23-4-2-3-5-30(23)48)32-28(37)16-42-34(46-32)44-21-8-10-35(49,11-9-21)19-47-17-20(38)13-43-47/h2-7,12-18,21,40,49H,8-11,19,38H2,1H3,(H,39,41,45)(H,42,44,46)
InChIKeyRRWZRYFLPHOMFK-UHFFFAOYSA-N
MW694.63 g/mol
LogP6.94
Rot. Bonds8

About 1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-[1-[3-[5-chloro-2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl]indol-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol

1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-[1-[3-[5-chloro-2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl]indol-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 135255473) has the molecular formula C35H33Cl2N11O and a molecular weight of 694.63 g/mol. Its IUPAC name is 1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-[1-[3-[5-chloro-2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl]indol-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-[1-[3-[5-chloro-2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl]indol-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID135255473
Molecular FormulaC35H33Cl2N11O
Molecular Weight694.63 g/mol
Exact Mass693.22
IUPAC Name1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-[1-[3-[5-chloro-2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl]indol-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCNc1ncc(Cl)c(-c2c[nH]c3ccc(-n4cc(-c5nc(NC6CCC(O)(Cn7cc(N)cn7)CC6)ncc5Cl)c5ccccc54)cc23)n1
InChIInChI=1S/C35H33Cl2N11O/c1-39-33-41-15-27(36)31(45-33)25-14-40-29-7-6-22(12-24(25)29)48-18-26(23-4-2-3-5-30(23)48)32-28(37)16-42-34(46-32)44-21-8-10-35(49,11-9-21)19-47-17-20(38)13-43-47/h2-7,12-18,21,40,49H,8-11,19,38H2,1H3,(H,39,41,45)(H,42,44,46)
InChIKeyRRWZRYFLPHOMFK-UHFFFAOYSA-N
XLogP6.94
TPSA160.41 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.63
LogP ≤ 56.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-[1-[3-[5-chloro-2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl]indol-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[[5-chloro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;5-chloro-2-N-(1H-indazol-5-yl)-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrimidine-2,4-diamine
CID 67127640
trans-(1S,2S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]-methylamino]cyclohexan-1-ol
CID 71698381
4-[[1-[2-[(3-Chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol
CID 89708652
4-[[1-[2-[(3-Chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]-methylamino]cyclohexan-1-ol
CID 89845257
1-[(4-Aminopyrazol-1-yl)methyl]-4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexan-1-ol
CID 118417950
(E)-N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]pyrazol-4-yl]-4-(dimethylamino)but-2-enamide
CID 118417979
1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 118418031
N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]pyrazol-4-yl]-4-(dimethylamino)but-2-enamide
CID 123235430
4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(4-prop-2-enylpiperazin-1-yl)methyl]cyclohexan-1-ol
CID 135255469
1-[(4-Aminopyrazol-1-yl)methyl]-4-[[4-[1-(benzenesulfinyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexan-1-ol
CID 138658290
1-[(4-Aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 144940971
1-[(4-aminopyrazol-1-yl)methyl]-4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexan-1-ol;1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol;methane
CID 157591922

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-[1-[3-[5-chloro-2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl]indol-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-[1-[3-[5-chloro-2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl]indol-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 135255473) is 1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-[1-[3-[5-chloro-2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl]indol-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-[1-[3-[5-chloro-2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl]indol-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-[1-[3-[5-chloro-2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl]indol-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol is CNc1ncc(Cl)c(-c2c[nH]c3ccc(-n4cc(-c5nc(NC6CCC(O)(Cn7cc(N)cn7)CC6)ncc5Cl)c5ccccc54)cc23)n1.
What is the InChIKey of 1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-[1-[3-[5-chloro-2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl]indol-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is RRWZRYFLPHOMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33Cl2N11O/c1-39-33-41-15-27(36)31(45-33)25-14-40-29-7-6-22(12-24(25)29)48-18-26(23-4-2-3-5-30(23)48)32-28(37)16-42-34(46-32)44-21-8-10-35(49,11-9-21)19-47-17-20(38)13-43-47/h2-7,12-18,21,40,49H,8-11,19,38H2,1H3,(H,39,41,45)(H,42,44,46).
What are the key properties of 1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-[1-[3-[5-chloro-2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl]indol-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol?
1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-[1-[3-[5-chloro-2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl]indol-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 694.63 g/mol, XLogP of 6.94, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminopyrazol-1-yl)methyl]-4-[[5-chloro-4-[1-[3-[5-chloro-2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl]indol-3-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 135255473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).