N-[3-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;oxolan-3-ylmethyl N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate

C₄₂H₄₇Cl₂F₂N₁₁O₅S — CID 158037392

About N-[3-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;oxolan-3-ylmethyl N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate

N-[3-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;oxolan-3-ylmethyl N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 158037392) has the molecular formula C₄₂H₄₇Cl₂F₂N₁₁O₅S and a molecular weight of 926.88 g/mol. Its IUPAC name is N-[3-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;oxolan-3-ylmethyl N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: N-[3-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;oxolan-3-ylmethyl N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate
• PubChem CID: 158037392
• Molecular Formula: C₄₂H₄₇Cl₂F₂N₁₁O₅S
• Molecular Weight: 926.88 g/mol
• Exact Mass: 925.28
• IUPAC Name: N-[3-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;oxolan-3-ylmethyl N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate
• SMILES: CS(=O)(=O)NC1CCCC(Nc2nc(-c3c[nH]c4ccc(Cl)cc34)ncc2F)C1.O=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1)OCC1CCOC1
• InChI: InChI=1S/C23H26ClFN6O3.C19H21ClFN5O2S/c24-14-6-17-18(9-27-20(17)26-8-14)21-28-10-19(25)22(31-21)29-15-2-1-3-16(7-15)30-23(32)34-12-13-4-5-33-11-13;1-29(27,28)26-13-4-2-3-12(8-13)24-19-16(21)10-23-18(25-19)15-9-22-17-6-5-11(20)7-14(15)17/h6,8-10,13,15-16H,1-5,7,11-12H2,(H,26,27)(H,30,32)(H,28,29,31);5-7,9-10,12-13,22,26H,2-4,8H2,1H3,(H,23,24,25)/t13?,15-,16+;/m0./s1
• InChIKey: FHXPUJYOGIMUAB-RZFYBLOTSA-N
• XLogP: 7.99
• TPSA: 213.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	926.88
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;oxolan-3-ylmethyl N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate?

The IUPAC name of N-[3-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;oxolan-3-ylmethyl N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate (CID 158037392) is N-[3-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;oxolan-3-ylmethyl N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate.

What is the SMILES notation for N-[3-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;oxolan-3-ylmethyl N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate?

The canonical SMILES for N-[3-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;oxolan-3-ylmethyl N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate is CS(=O)(=O)NC1CCCC(Nc2nc(-c3c[nH]c4ccc(Cl)cc34)ncc2F)C1.O=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1)OCC1CCOC1.

What is the InChIKey of N-[3-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;oxolan-3-ylmethyl N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate?

The InChIKey is FHXPUJYOGIMUAB-RZFYBLOTSA-N. The full InChI is InChI=1S/C23H26ClFN6O3.C19H21ClFN5O2S/c24-14-6-17-18(9-27-20(17)26-8-14)21-28-10-19(25)22(31-21)29-15-2-1-3-16(7-15)30-23(32)34-12-13-4-5-33-11-13;1-29(27,28)26-13-4-2-3-12(8-13)24-19-16(21)10-23-18(25-19)15-9-22-17-6-5-11(20)7-14(15)17/h6,8-10,13,15-16H,1-5,7,11-12H2,(H,26,27)(H,30,32)(H,28,29,31);5-7,9-10,12-13,22,26H,2-4,8H2,1H3,(H,23,24,25)/t13?,15-,16+;/m0./s1.

What are the key properties of N-[3-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;oxolan-3-ylmethyl N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate?

N-[3-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;oxolan-3-ylmethyl N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 926.88 g/mol, XLogP of 7.99, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;oxolan-3-ylmethyl N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 158037392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158037392 — identifiers, structure, computed properties (public domain)

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