tert-butyl 4-[[6-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate

C28H28ClF2N7O4S — CID 66558476

About tert-butyl 4-[[6-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[6-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 66558476) has the molecular formula C28H28ClF2N7O4S and a molecular weight of 632.09 g/mol. Its IUPAC name is tert-butyl 4-[[6-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 66558476
• Molecular Formula: C28H28ClF2N7O4S
• Molecular Weight: 632.09 g/mol
• Exact Mass: 631.16
• IUPAC Name: tert-butyl 4-[[6-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Nc2ncnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5F)c4)nc23)CC1
• InChI: InChI=1S/C28H28ClF2N7O4S/c1-28(2,3)42-27(39)38-10-8-18(9-11-38)35-26-24-21(33-15-34-26)6-5-20(36-24)16-12-22(25(29)32-14-16)37-43(40,41)23-7-4-17(30)13-19(23)31/h4-7,12-15,18,37H,8-11H2,1-3H3,(H,33,34,35)
• InChIKey: RZFPSWKAMYJIBI-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 139.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.09
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 66558476) is tert-butyl 4-[[6-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[6-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

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

What is the InChIKey of tert-butyl 4-[[6-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is RZFPSWKAMYJIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N7O4S/c1-28(2,3)42-27(39)38-10-8-18(9-11-38)35-26-24-21(33-15-34-26)6-5-20(36-24)16-12-22(25(29)32-14-16)37-43(40,41)23-7-4-17(30)13-19(23)31/h4-7,12-15,18,37H,8-11H2,1-3H3,(H,33,34,35).

What are the key properties of tert-butyl 4-[[6-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[6-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 632.09 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 66558476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).