2-[5-(2-aminopyrimidin-5-yl)-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3,3-dimethylazetidine;hydrochloride

C62H63Cl3N18O7 — CID 158110229

About 2-[5-(2-aminopyrimidin-5-yl)-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3,3-dimethylazetidine;hydrochloride

2-[5-(2-aminopyrimidin-5-yl)-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3,3-dimethylazetidine;hydrochloride (PubChem CID 158110229) has the molecular formula C62H63Cl3N18O7 and a molecular weight of 1278.66 g/mol. Its IUPAC name is 2-[5-(2-aminopyrimidin-5-yl)-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3,3-dimethylazetidine;hydrochloride.

Molecular Properties

• Compound Name: 2-[5-(2-aminopyrimidin-5-yl)-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3,3-dimethylazetidine;hydrochloride
• PubChem CID: 158110229
• Molecular Formula: C62H63Cl3N18O7
• Molecular Weight: 1278.66 g/mol
• Exact Mass: 1276.42
• IUPAC Name: 2-[5-(2-aminopyrimidin-5-yl)-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3,3-dimethylazetidine;hydrochloride
• SMILES: CC1(C)CNC1.Cl.Cn1cc(-c2cnc3c(cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n3CC(=O)N3CC(C)(C)C3)c2-c2cnc(N)nc2)cn1.Cn1cc(-c2cnc3c(cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n3CC(=O)O)c2-c2cnc(N)nc2)cn1
• InChI: InChI=1S/C31H30ClN9O3.C26H21ClN8O4.C5H11N.ClH/c1-31(2)16-40(17-31)25(42)15-41-27-22(8-23(29(41)44)28(43)35-9-18-4-6-21(32)7-5-18)26(19-10-36-30(33)37-11-19)24(13-34-27)20-12-38-39(3)14-20;1-34-12-16(10-33-34)20-11-29-23-18(22(20)15-8-31-26(28)32-9-15)6-19(25(39)35(23)13-21(36)37)24(38)30-7-14-2-4-17(27)5-3-14;1-5(2)3-6-4-5;/h4-8,10-14H,9,15-17H2,1-3H3,(H,35,43)(H2,33,36,37);2-6,8-12H,7,13H2,1H3,(H,30,38)(H,36,37)(H2,28,31,32);6H,3-4H2,1-2H3;1H
• InChIKey: CHLNTHVWFLSROU-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 336.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1278.66
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-aminopyrimidin-5-yl)-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3,3-dimethylazetidine;hydrochloride?

The IUPAC name of 2-[5-(2-aminopyrimidin-5-yl)-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3,3-dimethylazetidine;hydrochloride (CID 158110229) is 2-[5-(2-aminopyrimidin-5-yl)-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3,3-dimethylazetidine;hydrochloride.

What is the SMILES notation for 2-[5-(2-aminopyrimidin-5-yl)-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3,3-dimethylazetidine;hydrochloride?

The canonical SMILES for 2-[5-(2-aminopyrimidin-5-yl)-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3,3-dimethylazetidine;hydrochloride is CC1(C)CNC1.Cl.Cn1cc(-c2cnc3c(cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n3CC(=O)N3CC(C)(C)C3)c2-c2cnc(N)nc2)cn1.Cn1cc(-c2cnc3c(cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n3CC(=O)O)c2-c2cnc(N)nc2)cn1.

What is the InChIKey of 2-[5-(2-aminopyrimidin-5-yl)-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3,3-dimethylazetidine;hydrochloride?

The InChIKey is CHLNTHVWFLSROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN9O3.C26H21ClN8O4.C5H11N.ClH/c1-31(2)16-40(17-31)25(42)15-41-27-22(8-23(29(41)44)28(43)35-9-18-4-6-21(32)7-5-18)26(19-10-36-30(33)37-11-19)24(13-34-27)20-12-38-39(3)14-20;1-34-12-16(10-33-34)20-11-29-23-18(22(20)15-8-31-26(28)32-9-15)6-19(25(39)35(23)13-21(36)37)24(38)30-7-14-2-4-17(27)5-3-14;1-5(2)3-6-4-5;/h4-8,10-14H,9,15-17H2,1-3H3,(H,35,43)(H2,33,36,37);2-6,8-12H,7,13H2,1H3,(H,30,38)(H,36,37)(H2,28,31,32);6H,3-4H2,1-2H3;1H.

What are the key properties of 2-[5-(2-aminopyrimidin-5-yl)-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3,3-dimethylazetidine;hydrochloride?

2-[5-(2-aminopyrimidin-5-yl)-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3,3-dimethylazetidine;hydrochloride has a molecular weight of 1278.66 g/mol, XLogP of 6.83, 14 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2-aminopyrimidin-5-yl)-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;3,3-dimethylazetidine;hydrochloride is sourced from PubChem (CID 158110229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).