tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate

C31H33ClFN5O2 — CID 146235653

About tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 146235653) has the molecular formula C31H33ClFN5O2 and a molecular weight of 562.09 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 146235653
• Molecular Formula: C31H33ClFN5O2
• Molecular Weight: 562.09 g/mol
• Exact Mass: 561.23
• IUPAC Name: tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate
• SMILES: Cc1ccccc1-c1c(N)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc12
• InChI: InChI=1S/C31H33ClFN5O2/c1-18-10-6-7-11-20(18)25-27-22(16-23(32)26(35-27)21-12-8-9-13-24(21)33)29(36-28(25)34)38-15-14-37(17-19(38)2)30(39)40-31(3,4)5/h6-13,16,19H,14-15,17H2,1-5H3,(H2,34,36)/t19-/m0/s1
• InChIKey: UKMMLJGKIXLQSR-IBGZPJMESA-N
• XLogP: 7.09
• TPSA: 84.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.09
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate (CID 146235653) is tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate is Cc1ccccc1-c1c(N)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc12.

What is the InChIKey of tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is UKMMLJGKIXLQSR-IBGZPJMESA-N. The full InChI is InChI=1S/C31H33ClFN5O2/c1-18-10-6-7-11-20(18)25-27-22(16-23(32)26(35-27)21-12-8-9-13-24(21)33)29(36-28(25)34)38-15-14-37(17-19(38)2)30(39)40-31(3,4)5/h6-13,16,19H,14-15,17H2,1-5H3,(H2,34,36)/t19-/m0/s1.

What are the key properties of tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate?

tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 562.09 g/mol, XLogP of 7.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146235653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).