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

C29H33N9O2 — CID 135217317

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

N-methyl-8-[4-[[6-[6-[2-(2-oxoimidazolidin-1-yl)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide (PubChem CID 135217317) has the molecular formula C29H33N9O2 and a molecular weight of 539.64 g/mol. Its IUPAC name is N-methyl-8-[4-[[6-[6-[2-(2-oxoimidazolidin-1-yl)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-methyl-8-[4-[[6-[6-[2-(2-oxoimidazolidin-1-yl)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
• PubChem CID: 135217317
• Molecular Formula: C29H33N9O2
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.28
• IUPAC Name: N-methyl-8-[4-[[6-[6-[2-(2-oxoimidazolidin-1-yl)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
• SMILES: CNC(=O)c1ccnc2c(C(C)CCNc3cc(-c4ccc(NCCN5CCNC5=O)nc4)ncn3)cccc12
• InChI: InChI=1S/C29H33N9O2/c1-19(21-4-3-5-22-23(28(39)30-2)9-11-33-27(21)22)8-10-31-26-16-24(36-18-37-26)20-6-7-25(35-17-20)32-12-14-38-15-13-34-29(38)40/h3-7,9,11,16-19H,8,10,12-15H2,1-2H3,(H,30,39)(H,32,35)(H,34,40)(H,31,36,37)
• InChIKey: BLPYUPINFDCKFI-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 137.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-methyl-8-[4-[[6-[6-[2-(2-oxoimidazolidin-1-yl)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide (CID 135217317) is N-methyl-8-[4-[[6-[6-[2-(2-oxoimidazolidin-1-yl)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide.

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

The canonical SMILES for N-methyl-8-[4-[[6-[6-[2-(2-oxoimidazolidin-1-yl)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide is CNC(=O)c1ccnc2c(C(C)CCNc3cc(-c4ccc(NCCN5CCNC5=O)nc4)ncn3)cccc12.

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

The InChIKey is BLPYUPINFDCKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O2/c1-19(21-4-3-5-22-23(28(39)30-2)9-11-33-27(21)22)8-10-31-26-16-24(36-18-37-26)20-6-7-25(35-17-20)32-12-14-38-15-13-34-29(38)40/h3-7,9,11,16-19H,8,10,12-15H2,1-2H3,(H,30,39)(H,32,35)(H,34,40)(H,31,36,37).

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

N-methyl-8-[4-[[6-[6-[2-(2-oxoimidazolidin-1-yl)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide has a molecular weight of 539.64 g/mol, XLogP of 3.49, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-8-[4-[[6-[6-[2-(2-oxoimidazolidin-1-yl)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 135217317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).