[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

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 CID: 156693651
• Molecular Formula: C₃₆H₄₁ClN₆O₃S
• Molecular Weight: 673.28 g/mol
• Exact Mass: 672.26
• 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
• SMILES: 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
• InChI: 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?
• InChIKey: LBFVSQRSTLDRNO-PCEFRLEOSA-N
• XLogP: 6.36
• TPSA: 112.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.28
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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).

Sources

• PubChem CID 156693651 — identifiers, structure, computed properties (public domain)

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