N-[3-(5-ethyl-6-piperazin-1-yl-3-pyrimidin-5-yl-5H-pyrrolo[2,3-c]azepin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide

C27H31F2N7O2S — CID 123471070

About N-[3-(5-ethyl-6-piperazin-1-yl-3-pyrimidin-5-yl-5H-pyrrolo[2,3-c]azepin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-(5-ethyl-6-piperazin-1-yl-3-pyrimidin-5-yl-5H-pyrrolo[2,3-c]azepin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 123471070) has the molecular formula C27H31F2N7O2S and a molecular weight of 555.66 g/mol. Its IUPAC name is N-[3-(5-ethyl-6-piperazin-1-yl-3-pyrimidin-5-yl-5H-pyrrolo[2,3-c]azepin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-(5-ethyl-6-piperazin-1-yl-3-pyrimidin-5-yl-5H-pyrrolo[2,3-c]azepin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide
• PubChem CID: 123471070
• Molecular Formula: C27H31F2N7O2S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.22
• IUPAC Name: N-[3-(5-ethyl-6-piperazin-1-yl-3-pyrimidin-5-yl-5H-pyrrolo[2,3-c]azepin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3c2=CN=C(N2CCNCC2)C(CC)C=3)c1F
• InChI: InChI=1S/C27H31F2N7O2S/c1-3-11-39(37,38)34-23-6-5-22(28)26(25(23)29)36-16-21(19-13-31-17-32-14-19)20-12-18(4-2)27(33-15-24(20)36)35-9-7-30-8-10-35/h5-6,12-18,30,34H,3-4,7-11H2,1-2H3
• InChIKey: XDXPDTSEPITGRH-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 104.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-ethyl-6-piperazin-1-yl-3-pyrimidin-5-yl-5H-pyrrolo[2,3-c]azepin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-(5-ethyl-6-piperazin-1-yl-3-pyrimidin-5-yl-5H-pyrrolo[2,3-c]azepin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide (CID 123471070) is N-[3-(5-ethyl-6-piperazin-1-yl-3-pyrimidin-5-yl-5H-pyrrolo[2,3-c]azepin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-(5-ethyl-6-piperazin-1-yl-3-pyrimidin-5-yl-5H-pyrrolo[2,3-c]azepin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-(5-ethyl-6-piperazin-1-yl-3-pyrimidin-5-yl-5H-pyrrolo[2,3-c]azepin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3c2=CN=C(N2CCNCC2)C(CC)C=3)c1F.

What is the InChIKey of N-[3-(5-ethyl-6-piperazin-1-yl-3-pyrimidin-5-yl-5H-pyrrolo[2,3-c]azepin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide?

The InChIKey is XDXPDTSEPITGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7O2S/c1-3-11-39(37,38)34-23-6-5-22(28)26(25(23)29)36-16-21(19-13-31-17-32-14-19)20-12-18(4-2)27(33-15-24(20)36)35-9-7-30-8-10-35/h5-6,12-18,30,34H,3-4,7-11H2,1-2H3.

What are the key properties of N-[3-(5-ethyl-6-piperazin-1-yl-3-pyrimidin-5-yl-5H-pyrrolo[2,3-c]azepin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide?

N-[3-(5-ethyl-6-piperazin-1-yl-3-pyrimidin-5-yl-5H-pyrrolo[2,3-c]azepin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 555.66 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-ethyl-6-piperazin-1-yl-3-pyrimidin-5-yl-5H-pyrrolo[2,3-c]azepin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 123471070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).