tert-butyl 4-[5-[7-chloro-3-fluoro-8-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate

C31H31ClF2N8O2 — CID 171587061

About tert-butyl 4-[5-[7-chloro-3-fluoro-8-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[7-chloro-3-fluoro-8-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 171587061) has the molecular formula C31H31ClF2N8O2 and a molecular weight of 621.09 g/mol. Its IUPAC name is tert-butyl 4-[5-[7-chloro-3-fluoro-8-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[7-chloro-3-fluoro-8-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 171587061
• Molecular Formula: C31H31ClF2N8O2
• Molecular Weight: 621.09 g/mol
• Exact Mass: 620.22
• IUPAC Name: tert-butyl 4-[5-[7-chloro-3-fluoro-8-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: [C-]#[N+]c1ccc(F)c([C@@H](C)Nc2c(Cl)c(C)nc3cc(F)c(-c4cnc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)nc23)c1
• InChI: InChI=1S/C31H31ClF2N8O2/c1-17(21-13-20(35-6)7-8-22(21)33)39-28-25(32)18(2)38-24-14-23(34)26(40-27(24)28)19-15-36-29(37-16-19)41-9-11-42(12-10-41)30(43)44-31(3,4)5/h7-8,13-17H,9-12H2,1-5H3,(H,38,39)/t17-/m1/s1
• InChIKey: ZNPMSZVXNKLYLZ-QGZVFWFLSA-N
• XLogP: 7.11
• TPSA: 100.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.09
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[7-chloro-3-fluoro-8-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[7-chloro-3-fluoro-8-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 171587061) is tert-butyl 4-[5-[7-chloro-3-fluoro-8-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[7-chloro-3-fluoro-8-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[7-chloro-3-fluoro-8-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate is [C-]#[N+]c1ccc(F)c([C@@H](C)Nc2c(Cl)c(C)nc3cc(F)c(-c4cnc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)nc23)c1.

What is the InChIKey of tert-butyl 4-[5-[7-chloro-3-fluoro-8-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate?

The InChIKey is ZNPMSZVXNKLYLZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C31H31ClF2N8O2/c1-17(21-13-20(35-6)7-8-22(21)33)39-28-25(32)18(2)38-24-14-23(34)26(40-27(24)28)19-15-36-29(37-16-19)41-9-11-42(12-10-41)30(43)44-31(3,4)5/h7-8,13-17H,9-12H2,1-5H3,(H,38,39)/t17-/m1/s1.

What are the key properties of tert-butyl 4-[5-[7-chloro-3-fluoro-8-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate?

tert-butyl 4-[5-[7-chloro-3-fluoro-8-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 621.09 g/mol, XLogP of 7.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[7-chloro-3-fluoro-8-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 171587061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).