N-methyl-8-[4-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide

C30H36N8O — CID 130428549

About N-methyl-8-[4-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide

N-methyl-8-[4-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide (PubChem CID 130428549) has the molecular formula C30H36N8O and a molecular weight of 524.67 g/mol. Its IUPAC name is N-methyl-8-[4-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-methyl-8-[4-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
• PubChem CID: 130428549
• Molecular Formula: C30H36N8O
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.30
• IUPAC Name: N-methyl-8-[4-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
• SMILES: CNC(=O)c1ccnc2c(C(C)CCNc3cc(-c4ccc(NC5CCN(C)CC5)nc4)ncn3)cccc12
• InChI: InChI=1S/C30H36N8O/c1-20(23-5-4-6-24-25(30(39)31-2)10-14-33-29(23)24)9-13-32-28-17-26(35-19-36-28)21-7-8-27(34-18-21)37-22-11-15-38(3)16-12-22/h4-8,10,14,17-20,22H,9,11-13,15-16H2,1-3H3,(H,31,39)(H,34,37)(H,32,35,36)
• InChIKey: MKNGGBWNJBVOSQ-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 107.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-methyl-8-[4-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?

The IUPAC name of N-methyl-8-[4-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide (CID 130428549) is N-methyl-8-[4-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide.

What is the SMILES notation for N-methyl-8-[4-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?

The canonical SMILES for N-methyl-8-[4-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide is CNC(=O)c1ccnc2c(C(C)CCNc3cc(-c4ccc(NC5CCN(C)CC5)nc4)ncn3)cccc12.

What is the InChIKey of N-methyl-8-[4-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?

The InChIKey is MKNGGBWNJBVOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O/c1-20(23-5-4-6-24-25(30(39)31-2)10-14-33-29(23)24)9-13-32-28-17-26(35-19-36-28)21-7-8-27(34-18-21)37-22-11-15-38(3)16-12-22/h4-8,10,14,17-20,22H,9,11-13,15-16H2,1-3H3,(H,31,39)(H,34,37)(H,32,35,36).

What are the key properties of N-methyl-8-[4-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?

N-methyl-8-[4-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide has a molecular weight of 524.67 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-8-[4-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 130428549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).