3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carbonitrile;3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid

C58H49N15O4 — CID 159553100

About 3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carbonitrile;3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid

3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carbonitrile;3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid (PubChem CID 159553100) has the molecular formula C58H49N15O4 and a molecular weight of 1020.13 g/mol. Its IUPAC name is 3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carbonitrile;3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid.

Molecular Properties

• Compound Name: 3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carbonitrile;3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid
• PubChem CID: 159553100
• Molecular Formula: C58H49N15O4
• Molecular Weight: 1020.13 g/mol
• Exact Mass: 1019.41
• IUPAC Name: 3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carbonitrile;3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid
• SMILES: Cc1c(-c2ccccn2)nc2c(C#N)cccc2c1Nc1cc(N2CCOCC2)ncc1-c1cncnc1.Cc1c(-c2ccccn2)nc2c(C(=O)O)cccc2c1Nc1cc(N2CCOCC2)ncc1-c1cncnc1
• InChI: InChI=1S/C29H24N8O.C29H25N7O3/c1-19-27(22-6-4-5-20(14-30)29(22)36-28(19)24-7-2-3-8-33-24)35-25-13-26(37-9-11-38-12-10-37)34-17-23(25)21-15-31-18-32-16-21;1-18-26(20-5-4-6-21(29(37)38)28(20)35-27(18)23-7-2-3-8-32-23)34-24-13-25(36-9-11-39-12-10-36)33-16-22(24)19-14-30-17-31-15-19/h2-8,13,15-18H,9-12H2,1H3,(H,34,35,36);2-8,13-17H,9-12H2,1H3,(H,37,38)(H,33,34,35)
• InChIKey: MFQKLKQDOMESKV-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 238.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.13
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carbonitrile;3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid?

The IUPAC name of 3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carbonitrile;3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid (CID 159553100) is 3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carbonitrile;3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid.

What is the SMILES notation for 3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carbonitrile;3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid?

The canonical SMILES for 3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carbonitrile;3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid is Cc1c(-c2ccccn2)nc2c(C#N)cccc2c1Nc1cc(N2CCOCC2)ncc1-c1cncnc1.Cc1c(-c2ccccn2)nc2c(C(=O)O)cccc2c1Nc1cc(N2CCOCC2)ncc1-c1cncnc1.

What is the InChIKey of 3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carbonitrile;3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid?

The InChIKey is MFQKLKQDOMESKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N8O.C29H25N7O3/c1-19-27(22-6-4-5-20(14-30)29(22)36-28(19)24-7-2-3-8-33-24)35-25-13-26(37-9-11-38-12-10-37)34-17-23(25)21-15-31-18-32-16-21;1-18-26(20-5-4-6-21(29(37)38)28(20)35-27(18)23-7-2-3-8-32-23)34-24-13-25(36-9-11-39-12-10-36)33-16-22(24)19-14-30-17-31-15-19/h2-8,13,15-18H,9-12H2,1H3,(H,34,35,36);2-8,13-17H,9-12H2,1H3,(H,37,38)(H,33,34,35).

What are the key properties of 3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carbonitrile;3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid?

3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carbonitrile;3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid has a molecular weight of 1020.13 g/mol, XLogP of 9.64, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carbonitrile;3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]-2-pyridin-2-ylquinoline-8-carboxylic acid is sourced from PubChem (CID 159553100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).