2-[4-(4-methylpiperazin-1-yl)anilino]-6-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]piperidin-1-yl]pyridine-3-carboxamide

C27H35N9O2S — CID 86663701

About 2-[4-(4-methylpiperazin-1-yl)anilino]-6-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]piperidin-1-yl]pyridine-3-carboxamide

2-[4-(4-methylpiperazin-1-yl)anilino]-6-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 86663701) has the molecular formula C27H35N9O2S and a molecular weight of 549.71 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)anilino]-6-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(4-methylpiperazin-1-yl)anilino]-6-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]piperidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 86663701
• Molecular Formula: C27H35N9O2S
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.26
• IUPAC Name: 2-[4-(4-methylpiperazin-1-yl)anilino]-6-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]piperidin-1-yl]pyridine-3-carboxamide
• SMILES: Cc1csc(NC(=O)N[C@@H]2CCCN(c3ccc(C(N)=O)c(Nc4ccc(N5CCN(C)CC5)cc4)n3)C2)n1
• InChI: InChI=1S/C27H35N9O2S/c1-18-17-39-27(29-18)33-26(38)31-20-4-3-11-36(16-20)23-10-9-22(24(28)37)25(32-23)30-19-5-7-21(8-6-19)35-14-12-34(2)13-15-35/h5-10,17,20H,3-4,11-16H2,1-2H3,(H2,28,37)(H,30,32)(H2,29,31,33,38)/t20-/m1/s1
• InChIKey: DKHRQEDAOYPNDN-HXUWFJFHSA-N
• XLogP: 3.23
• TPSA: 131.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperazin-1-yl)anilino]-6-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]piperidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)anilino]-6-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]piperidin-1-yl]pyridine-3-carboxamide (CID 86663701) is 2-[4-(4-methylpiperazin-1-yl)anilino]-6-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]piperidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[4-(4-methylpiperazin-1-yl)anilino]-6-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]piperidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)anilino]-6-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]piperidin-1-yl]pyridine-3-carboxamide is Cc1csc(NC(=O)N[C@@H]2CCCN(c3ccc(C(N)=O)c(Nc4ccc(N5CCN(C)CC5)cc4)n3)C2)n1.

What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)anilino]-6-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]piperidin-1-yl]pyridine-3-carboxamide?

The InChIKey is DKHRQEDAOYPNDN-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H35N9O2S/c1-18-17-39-27(29-18)33-26(38)31-20-4-3-11-36(16-20)23-10-9-22(24(28)37)25(32-23)30-19-5-7-21(8-6-19)35-14-12-34(2)13-15-35/h5-10,17,20H,3-4,11-16H2,1-2H3,(H2,28,37)(H,30,32)(H2,29,31,33,38)/t20-/m1/s1.

What are the key properties of 2-[4-(4-methylpiperazin-1-yl)anilino]-6-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]piperidin-1-yl]pyridine-3-carboxamide?

2-[4-(4-methylpiperazin-1-yl)anilino]-6-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 549.71 g/mol, XLogP of 3.23, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-methylpiperazin-1-yl)anilino]-6-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 86663701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).