3-[(1R)-1-[[6-[2-[(3R)-4-(2-azidoacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile

C29H26ClF2N11O — CID 175985628

About 3-[(1R)-1-[[6-[2-[(3R)-4-(2-azidoacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile

3-[(1R)-1-[[6-[2-[(3R)-4-(2-azidoacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile (PubChem CID 175985628) has the molecular formula C29H26ClF2N11O and a molecular weight of 618.05 g/mol. Its IUPAC name is 3-[(1R)-1-[[6-[2-[(3R)-4-(2-azidoacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile.

Molecular Properties

• Compound Name: 3-[(1R)-1-[[6-[2-[(3R)-4-(2-azidoacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile
• PubChem CID: 175985628
• Molecular Formula: C29H26ClF2N11O
• Molecular Weight: 618.05 g/mol
• Exact Mass: 617.20
• IUPAC Name: 3-[(1R)-1-[[6-[2-[(3R)-4-(2-azidoacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile
• SMILES: Cc1nc2cc(F)c(-c3cnc(N4CCN(C(=O)CN=[N+]=[N-])[C@H](C)C4)nc3)nc2c(N[C@H](C)c2cc(C#N)ccc2F)c1Cl
• InChI: InChI=1S/C29H26ClF2N11O/c1-15-14-42(6-7-43(15)24(44)13-37-41-34)29-35-11-19(12-36-29)26-22(32)9-23-27(40-26)28(25(30)17(3)38-23)39-16(2)20-8-18(10-33)4-5-21(20)31/h4-5,8-9,11-12,15-16H,6-7,13-14H2,1-3H3,(H,38,39)/t15-,16-/m1/s1
• InChIKey: FNWYFLZVIGYUAU-HZPDHXFCSA-N
• XLogP: 5.72
• TPSA: 159.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.05
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[6-[2-[(3R)-4-(2-azidoacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile?

The IUPAC name of 3-[(1R)-1-[[6-[2-[(3R)-4-(2-azidoacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile (CID 175985628) is 3-[(1R)-1-[[6-[2-[(3R)-4-(2-azidoacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile.

What is the SMILES notation for 3-[(1R)-1-[[6-[2-[(3R)-4-(2-azidoacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile?

The canonical SMILES for 3-[(1R)-1-[[6-[2-[(3R)-4-(2-azidoacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile is Cc1nc2cc(F)c(-c3cnc(N4CCN(C(=O)CN=[N+]=[N-])[C@H](C)C4)nc3)nc2c(N[C@H](C)c2cc(C#N)ccc2F)c1Cl.

What is the InChIKey of 3-[(1R)-1-[[6-[2-[(3R)-4-(2-azidoacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile?

The InChIKey is FNWYFLZVIGYUAU-HZPDHXFCSA-N. The full InChI is InChI=1S/C29H26ClF2N11O/c1-15-14-42(6-7-43(15)24(44)13-37-41-34)29-35-11-19(12-36-29)26-22(32)9-23-27(40-26)28(25(30)17(3)38-23)39-16(2)20-8-18(10-33)4-5-21(20)31/h4-5,8-9,11-12,15-16H,6-7,13-14H2,1-3H3,(H,38,39)/t15-,16-/m1/s1.

What are the key properties of 3-[(1R)-1-[[6-[2-[(3R)-4-(2-azidoacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile?

3-[(1R)-1-[[6-[2-[(3R)-4-(2-azidoacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile has a molecular weight of 618.05 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[[6-[2-[(3R)-4-(2-azidoacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 175985628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).