tert-butyl N-[2-[[3-[3-[4-[[(Z)-2-amino-3-(2H-pyridin-1-yl)prop-2-enoyl]amino]cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]ethyl]carbamate

C35H41FN8O6 — CID 143720249

About tert-butyl N-[2-[[3-[3-[4-[[(Z)-2-amino-3-(2H-pyridin-1-yl)prop-2-enoyl]amino]cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[3-[3-[4-[[(Z)-2-amino-3-(2H-pyridin-1-yl)prop-2-enoyl]amino]cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]ethyl]carbamate (PubChem CID 143720249) has the molecular formula C35H41FN8O6 and a molecular weight of 688.76 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[3-[4-[[(Z)-2-amino-3-(2H-pyridin-1-yl)prop-2-enoyl]amino]cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[3-[3-[4-[[(Z)-2-amino-3-(2H-pyridin-1-yl)prop-2-enoyl]amino]cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]ethyl]carbamate
• PubChem CID: 143720249
• Molecular Formula: C35H41FN8O6
• Molecular Weight: 688.76 g/mol
• Exact Mass: 688.31
• IUPAC Name: tert-butyl N-[2-[[3-[3-[4-[[(Z)-2-amino-3-(2H-pyridin-1-yl)prop-2-enoyl]amino]cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCNC(=O)c1cccc(-n2c(=O)n(C3CCC(NC(=O)/C(N)=C/N4C=CC=CC4)CC3)c(=O)c3cc(F)cnc32)c1
• InChI: InChI=1S/C35H41FN8O6/c1-35(2,3)50-33(48)39-15-14-38-30(45)22-8-7-9-26(18-22)43-29-27(19-23(36)20-40-29)32(47)44(34(43)49)25-12-10-24(11-13-25)41-31(46)28(37)21-42-16-5-4-6-17-42/h4-9,16,18-21,24-25H,10-15,17,37H2,1-3H3,(H,38,45)(H,39,48)(H,41,46)/b28-21-
• InChIKey: KISQNOPHSUGTAZ-HFTWOUSFSA-N
• XLogP: 2.73
• TPSA: 182.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.76
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[3-[4-[[(Z)-2-amino-3-(2H-pyridin-1-yl)prop-2-enoyl]amino]cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[3-[3-[4-[[(Z)-2-amino-3-(2H-pyridin-1-yl)prop-2-enoyl]amino]cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]ethyl]carbamate (CID 143720249) is tert-butyl N-[2-[[3-[3-[4-[[(Z)-2-amino-3-(2H-pyridin-1-yl)prop-2-enoyl]amino]cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[3-[3-[4-[[(Z)-2-amino-3-(2H-pyridin-1-yl)prop-2-enoyl]amino]cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[3-[3-[4-[[(Z)-2-amino-3-(2H-pyridin-1-yl)prop-2-enoyl]amino]cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)c1cccc(-n2c(=O)n(C3CCC(NC(=O)/C(N)=C/N4C=CC=CC4)CC3)c(=O)c3cc(F)cnc32)c1.

What is the InChIKey of tert-butyl N-[2-[[3-[3-[4-[[(Z)-2-amino-3-(2H-pyridin-1-yl)prop-2-enoyl]amino]cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]ethyl]carbamate?

The InChIKey is KISQNOPHSUGTAZ-HFTWOUSFSA-N. The full InChI is InChI=1S/C35H41FN8O6/c1-35(2,3)50-33(48)39-15-14-38-30(45)22-8-7-9-26(18-22)43-29-27(19-23(36)20-40-29)32(47)44(34(43)49)25-12-10-24(11-13-25)41-31(46)28(37)21-42-16-5-4-6-17-42/h4-9,16,18-21,24-25H,10-15,17,37H2,1-3H3,(H,38,45)(H,39,48)(H,41,46)/b28-21-.

What are the key properties of tert-butyl N-[2-[[3-[3-[4-[[(Z)-2-amino-3-(2H-pyridin-1-yl)prop-2-enoyl]amino]cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]ethyl]carbamate?

tert-butyl N-[2-[[3-[3-[4-[[(Z)-2-amino-3-(2H-pyridin-1-yl)prop-2-enoyl]amino]cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]ethyl]carbamate has a molecular weight of 688.76 g/mol, XLogP of 2.73, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[3-[3-[4-[[(Z)-2-amino-3-(2H-pyridin-1-yl)prop-2-enoyl]amino]cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoyl]amino]ethyl]carbamate is sourced from PubChem (CID 143720249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).