4-[[6-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide

C27H27ClF2N8O3S — CID 118117604

About 4-[[6-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide

4-[[6-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide (PubChem CID 118117604) has the molecular formula C27H27ClF2N8O3S and a molecular weight of 617.08 g/mol. Its IUPAC name is 4-[[6-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[6-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide
• PubChem CID: 118117604
• Molecular Formula: C27H27ClF2N8O3S
• Molecular Weight: 617.08 g/mol
• Exact Mass: 616.16
• IUPAC Name: 4-[[6-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide
• SMILES: CC(C)NC(=O)N1CCC(Nc2ncnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5F)c4)nc23)CC1
• InChI: InChI=1S/C27H27ClF2N8O3S/c1-15(2)34-27(39)38-9-7-18(8-10-38)35-26-24-21(32-14-33-26)5-4-20(36-24)16-11-22(25(28)31-13-16)37-42(40,41)23-6-3-17(29)12-19(23)30/h3-6,11-15,18,37H,7-10H2,1-2H3,(H,34,39)(H,32,33,35)
• InChIKey: YPGKWSWRQFECCL-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 142.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.08
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide?

The IUPAC name of 4-[[6-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide (CID 118117604) is 4-[[6-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide.

What is the SMILES notation for 4-[[6-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide?

The canonical SMILES for 4-[[6-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide is CC(C)NC(=O)N1CCC(Nc2ncnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5F)c4)nc23)CC1.

What is the InChIKey of 4-[[6-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide?

The InChIKey is YPGKWSWRQFECCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N8O3S/c1-15(2)34-27(39)38-9-7-18(8-10-38)35-26-24-21(32-14-33-26)5-4-20(36-24)16-11-22(25(28)31-13-16)37-42(40,41)23-6-3-17(29)12-19(23)30/h3-6,11-15,18,37H,7-10H2,1-2H3,(H,34,39)(H,32,33,35).

What are the key properties of 4-[[6-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide?

4-[[6-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide has a molecular weight of 617.08 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide is sourced from PubChem (CID 118117604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).