N-[5-cyano-4-(1-methylsulfanylpropan-2-ylamino)-2-pyridinyl]-7-formyl-6-[(4-methyl-2-methylidenepiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

C27H34N8O2S — CID 167053609

About N-[5-cyano-4-(1-methylsulfanylpropan-2-ylamino)-2-pyridinyl]-7-formyl-6-[(4-methyl-2-methylidenepiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

N-[5-cyano-4-(1-methylsulfanylpropan-2-ylamino)-2-pyridinyl]-7-formyl-6-[(4-methyl-2-methylidenepiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (PubChem CID 167053609) has the molecular formula C27H34N8O2S and a molecular weight of 534.69 g/mol. Its IUPAC name is N-[5-cyano-4-(1-methylsulfanylpropan-2-ylamino)-2-pyridinyl]-7-formyl-6-[(4-methyl-2-methylidenepiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-cyano-4-(1-methylsulfanylpropan-2-ylamino)-2-pyridinyl]-7-formyl-6-[(4-methyl-2-methylidenepiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• PubChem CID: 167053609
• Molecular Formula: C27H34N8O2S
• Molecular Weight: 534.69 g/mol
• Exact Mass: 534.25
• IUPAC Name: N-[5-cyano-4-(1-methylsulfanylpropan-2-ylamino)-2-pyridinyl]-7-formyl-6-[(4-methyl-2-methylidenepiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• SMILES: C=C1CN(C)CCN1Cc1cc2c(nc1C=O)N(C(=O)Nc1cc(NC(C)CSC)c(C#N)cn1)CCC2
• InChI: InChI=1S/C27H34N8O2S/c1-18(17-38-4)30-23-11-25(29-13-22(23)12-28)32-27(37)35-7-5-6-20-10-21(24(16-36)31-26(20)35)15-34-9-8-33(3)14-19(34)2/h10-11,13,16,18H,2,5-9,14-15,17H2,1,3-4H3,(H2,29,30,32,37)
• InChIKey: JIDVELJKDXRNIN-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 117.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.69
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-4-(1-methylsulfanylpropan-2-ylamino)-2-pyridinyl]-7-formyl-6-[(4-methyl-2-methylidenepiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The IUPAC name of N-[5-cyano-4-(1-methylsulfanylpropan-2-ylamino)-2-pyridinyl]-7-formyl-6-[(4-methyl-2-methylidenepiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (CID 167053609) is N-[5-cyano-4-(1-methylsulfanylpropan-2-ylamino)-2-pyridinyl]-7-formyl-6-[(4-methyl-2-methylidenepiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

What is the SMILES notation for N-[5-cyano-4-(1-methylsulfanylpropan-2-ylamino)-2-pyridinyl]-7-formyl-6-[(4-methyl-2-methylidenepiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The canonical SMILES for N-[5-cyano-4-(1-methylsulfanylpropan-2-ylamino)-2-pyridinyl]-7-formyl-6-[(4-methyl-2-methylidenepiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is C=C1CN(C)CCN1Cc1cc2c(nc1C=O)N(C(=O)Nc1cc(NC(C)CSC)c(C#N)cn1)CCC2.

What is the InChIKey of N-[5-cyano-4-(1-methylsulfanylpropan-2-ylamino)-2-pyridinyl]-7-formyl-6-[(4-methyl-2-methylidenepiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The InChIKey is JIDVELJKDXRNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O2S/c1-18(17-38-4)30-23-11-25(29-13-22(23)12-28)32-27(37)35-7-5-6-20-10-21(24(16-36)31-26(20)35)15-34-9-8-33(3)14-19(34)2/h10-11,13,16,18H,2,5-9,14-15,17H2,1,3-4H3,(H2,29,30,32,37).

What are the key properties of N-[5-cyano-4-(1-methylsulfanylpropan-2-ylamino)-2-pyridinyl]-7-formyl-6-[(4-methyl-2-methylidenepiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

N-[5-cyano-4-(1-methylsulfanylpropan-2-ylamino)-2-pyridinyl]-7-formyl-6-[(4-methyl-2-methylidenepiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide has a molecular weight of 534.69 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyano-4-(1-methylsulfanylpropan-2-ylamino)-2-pyridinyl]-7-formyl-6-[(4-methyl-2-methylidenepiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is sourced from PubChem (CID 167053609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).