[1-[5-[5-chloro-2-[3-cyclopropyl-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindol-6-yl]methanol

C36H41ClN6O3S — CID 156693651

IUPAC[1-[5-[5-chloro-2-[3-cyclopropyl-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindol-6-yl]methanol
SMILESC[C@@H]1CN(Cc2cc(Nc3ncc(Cl)c(C4=CC=CC(C)(S(=O)(=O)n5ccc6ccc(CO)cc65)C4)n3)cc(C3CC3)c2)C[C@H](C)N1
InChIInChI=1S/C36H41ClN6O3S/c1-23-19-42(20-24(2)39-23)21-26-13-30(27-8-9-27)16-31(14-26)40-35-38-18-32(37)34(41-35)29-5-4-11-36(3,17-29)47(45,46)43-12-10-28-7-6-25(22-44)15-33(28)43/h4-7,10-16,18,23-24,27,39,44H,8-9,17,19-22H2,1-3H3,(H,38,40,41)/t23-,24+,36?
InChIKeyLBFVSQRSTLDRNO-PCEFRLEOSA-N
MW673.28 g/mol
LogP6.36
Rot. Bonds9

About [1-[5-[5-chloro-2-[3-cyclopropyl-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindol-6-yl]methanol

[1-[5-[5-chloro-2-[3-cyclopropyl-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindol-6-yl]methanol (PubChem CID 156693651) has the molecular formula C36H41ClN6O3S and a molecular weight of 673.28 g/mol. Its IUPAC name is [1-[5-[5-chloro-2-[3-cyclopropyl-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindol-6-yl]methanol.

Molecular Properties

Compound Name[1-[5-[5-chloro-2-[3-cyclopropyl-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindol-6-yl]methanol
PubChem CID156693651
Molecular FormulaC36H41ClN6O3S
Molecular Weight673.28 g/mol
Exact Mass672.26
IUPAC Name[1-[5-[5-chloro-2-[3-cyclopropyl-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindol-6-yl]methanol
SMILESC[C@@H]1CN(Cc2cc(Nc3ncc(Cl)c(C4=CC=CC(C)(S(=O)(=O)n5ccc6ccc(CO)cc65)C4)n3)cc(C3CC3)c2)C[C@H](C)N1
InChIInChI=1S/C36H41ClN6O3S/c1-23-19-42(20-24(2)39-23)21-26-13-30(27-8-9-27)16-31(14-26)40-35-38-18-32(37)34(41-35)29-5-4-11-36(3,17-29)47(45,46)43-12-10-28-7-6-25(22-44)15-33(28)43/h4-7,10-16,18,23-24,27,39,44H,8-9,17,19-22H2,1-3H3,(H,38,40,41)/t23-,24+,36?
InChIKeyLBFVSQRSTLDRNO-PCEFRLEOSA-N
XLogP6.36
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.28
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [1-[5-[5-chloro-2-[3-cyclopropyl-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindol-6-yl]methanol with MolForge

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Related Compounds

US10870639, Example 16
CID 146306086
US11292786, Example 16
CID 146306092
US10870639, Example 4
CID 146306069
US10870639, Example 5
CID 146306080
US10870639, Example 26
CID 146306349
benzyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methylamino]piperidine-1-carboxylate
CID 118426105
benzyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate
CID 118426131
benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate
CID 129279085
benzyl 4-[[(1S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate
CID 129292918
N-[4-[(R)-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-4-(dimethylamino)-3-methylbutanamide
CID 134409284
2-[4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]-2-methylpropan-1-ol
CID 135280653
2-[4-[[3-[[5-chloro-4-(6-ethyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]ethanol
CID 137442462

Frequently Asked Questions

What is the IUPAC name of [1-[5-[5-chloro-2-[3-cyclopropyl-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindol-6-yl]methanol?
The IUPAC name of [1-[5-[5-chloro-2-[3-cyclopropyl-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindol-6-yl]methanol (CID 156693651) is [1-[5-[5-chloro-2-[3-cyclopropyl-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindol-6-yl]methanol.
What is the SMILES notation for [1-[5-[5-chloro-2-[3-cyclopropyl-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindol-6-yl]methanol?
The canonical SMILES for [1-[5-[5-chloro-2-[3-cyclopropyl-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindol-6-yl]methanol is C[C@@H]1CN(Cc2cc(Nc3ncc(Cl)c(C4=CC=CC(C)(S(=O)(=O)n5ccc6ccc(CO)cc65)C4)n3)cc(C3CC3)c2)C[C@H](C)N1.
What is the InChIKey of [1-[5-[5-chloro-2-[3-cyclopropyl-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindol-6-yl]methanol?
The InChIKey is LBFVSQRSTLDRNO-PCEFRLEOSA-N. The full InChI is InChI=1S/C36H41ClN6O3S/c1-23-19-42(20-24(2)39-23)21-26-13-30(27-8-9-27)16-31(14-26)40-35-38-18-32(37)34(41-35)29-5-4-11-36(3,17-29)47(45,46)43-12-10-28-7-6-25(22-44)15-33(28)43/h4-7,10-16,18,23-24,27,39,44H,8-9,17,19-22H2,1-3H3,(H,38,40,41)/t23-,24+,36?.
What are the key properties of [1-[5-[5-chloro-2-[3-cyclopropyl-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindol-6-yl]methanol?
[1-[5-[5-chloro-2-[3-cyclopropyl-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindol-6-yl]methanol has a molecular weight of 673.28 g/mol, XLogP of 6.36, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[5-chloro-2-[3-cyclopropyl-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindol-6-yl]methanol is sourced from PubChem (CID 156693651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).