N-methyl-8-[(2S)-1-[[6-[6-(2-pyrrol-1-ylethylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide

C29H30N8O — CID 118982721

About N-methyl-8-[(2S)-1-[[6-[6-(2-pyrrol-1-ylethylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide

N-methyl-8-[(2S)-1-[[6-[6-(2-pyrrol-1-ylethylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide (PubChem CID 118982721) has the molecular formula C29H30N8O and a molecular weight of 506.61 g/mol. Its IUPAC name is N-methyl-8-[(2S)-1-[[6-[6-(2-pyrrol-1-ylethylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-methyl-8-[(2S)-1-[[6-[6-(2-pyrrol-1-ylethylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
• PubChem CID: 118982721
• Molecular Formula: C29H30N8O
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.25
• IUPAC Name: N-methyl-8-[(2S)-1-[[6-[6-(2-pyrrol-1-ylethylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
• SMILES: CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc(NCCn5cccc5)nc4)ncn3)cccc12
• InChI: InChI=1S/C29H30N8O/c1-20(22-6-5-7-23-24(29(38)30-2)10-11-32-28(22)23)17-33-27-16-25(35-19-36-27)21-8-9-26(34-18-21)31-12-15-37-13-3-4-14-37/h3-11,13-14,16,18-20H,12,15,17H2,1-2H3,(H,30,38)(H,31,34)(H,33,35,36)/t20-/m1/s1
• InChIKey: YCKGZYFGYAPPNM-HXUWFJFHSA-N
• XLogP: 4.58
• TPSA: 109.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-methyl-8-[(2S)-1-[[6-[6-(2-pyrrol-1-ylethylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide (CID 118982721) is N-methyl-8-[(2S)-1-[[6-[6-(2-pyrrol-1-ylethylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide.

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

The canonical SMILES for N-methyl-8-[(2S)-1-[[6-[6-(2-pyrrol-1-ylethylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc(NCCn5cccc5)nc4)ncn3)cccc12.

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

The InChIKey is YCKGZYFGYAPPNM-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H30N8O/c1-20(22-6-5-7-23-24(29(38)30-2)10-11-32-28(22)23)17-33-27-16-25(35-19-36-27)21-8-9-26(34-18-21)31-12-15-37-13-3-4-14-37/h3-11,13-14,16,18-20H,12,15,17H2,1-2H3,(H,30,38)(H,31,34)(H,33,35,36)/t20-/m1/s1.

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

N-methyl-8-[(2S)-1-[[6-[6-(2-pyrrol-1-ylethylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide has a molecular weight of 506.61 g/mol, XLogP of 4.58, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-8-[(2S)-1-[[6-[6-(2-pyrrol-1-ylethylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 118982721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).