N-methyl-8-[(2S)-1-[[6-[5-methyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide

C25H27N7O — CID 118982913

About N-methyl-8-[(2S)-1-[[6-[5-methyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide

N-methyl-8-[(2S)-1-[[6-[5-methyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide (PubChem CID 118982913) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is N-methyl-8-[(2S)-1-[[6-[5-methyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-methyl-8-[(2S)-1-[[6-[5-methyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
• PubChem CID: 118982913
• Molecular Formula: C25H27N7O
• Molecular Weight: 441.54 g/mol
• Exact Mass: 441.23
• IUPAC Name: N-methyl-8-[(2S)-1-[[6-[5-methyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
• SMILES: CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(NC)c(C)c4)ncn3)cccc12
• InChI: InChI=1S/C25H27N7O/c1-15-10-17(13-30-24(15)26-3)21-11-22(32-14-31-21)29-12-16(2)18-6-5-7-19-20(25(33)27-4)8-9-28-23(18)19/h5-11,13-14,16H,12H2,1-4H3,(H,26,30)(H,27,33)(H,29,31,32)/t16-/m1/s1
• InChIKey: PVVBJPICQPHJJH-MRXNPFEDSA-N
• XLogP: 4.01
• TPSA: 104.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.54
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-methyl-8-[(2S)-1-[[6-[5-methyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?

The IUPAC name of N-methyl-8-[(2S)-1-[[6-[5-methyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide (CID 118982913) is N-methyl-8-[(2S)-1-[[6-[5-methyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide.

What is the SMILES notation for N-methyl-8-[(2S)-1-[[6-[5-methyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?

The canonical SMILES for N-methyl-8-[(2S)-1-[[6-[5-methyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(NC)c(C)c4)ncn3)cccc12.

What is the InChIKey of N-methyl-8-[(2S)-1-[[6-[5-methyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?

The InChIKey is PVVBJPICQPHJJH-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27N7O/c1-15-10-17(13-30-24(15)26-3)21-11-22(32-14-31-21)29-12-16(2)18-6-5-7-19-20(25(33)27-4)8-9-28-23(18)19/h5-11,13-14,16H,12H2,1-4H3,(H,26,30)(H,27,33)(H,29,31,32)/t16-/m1/s1.

What are the key properties of N-methyl-8-[(2S)-1-[[6-[5-methyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?

N-methyl-8-[(2S)-1-[[6-[5-methyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide has a molecular weight of 441.54 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-8-[(2S)-1-[[6-[5-methyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 118982913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).