2-chloro-4-[[1-(cyclopropylmethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile

C25H22ClN7O — CID 135385947

About 2-chloro-4-[[1-(cyclopropylmethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile

2-chloro-4-[[1-(cyclopropylmethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile (PubChem CID 135385947) has the molecular formula C25H22ClN7O and a molecular weight of 471.95 g/mol. Its IUPAC name is 2-chloro-4-[[1-(cyclopropylmethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[[1-(cyclopropylmethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile
• PubChem CID: 135385947
• Molecular Formula: C25H22ClN7O
• Molecular Weight: 471.95 g/mol
• Exact Mass: 471.16
• IUPAC Name: 2-chloro-4-[[1-(cyclopropylmethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile
• SMILES: CC(Nc1cc(=O)n(CC2CC2)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncccn1
• InChI: InChI=1S/C25H22ClN7O/c1-15(25-29-8-2-9-30-25)31-21-12-23(34)33(14-16-3-4-16)22-6-5-17(11-18(21)22)32-20-7-10-28-24(26)19(20)13-27/h2,5-12,15-16,31H,3-4,14H2,1H3,(H,28,32)
• InChIKey: MZFQLFIVAHTACB-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 108.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.95
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1-(cyclopropylmethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile?

The IUPAC name of 2-chloro-4-[[1-(cyclopropylmethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile (CID 135385947) is 2-chloro-4-[[1-(cyclopropylmethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile.

What is the SMILES notation for 2-chloro-4-[[1-(cyclopropylmethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile?

The canonical SMILES for 2-chloro-4-[[1-(cyclopropylmethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile is CC(Nc1cc(=O)n(CC2CC2)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncccn1.

What is the InChIKey of 2-chloro-4-[[1-(cyclopropylmethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile?

The InChIKey is MZFQLFIVAHTACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN7O/c1-15(25-29-8-2-9-30-25)31-21-12-23(34)33(14-16-3-4-16)22-6-5-17(11-18(21)22)32-20-7-10-28-24(26)19(20)13-27/h2,5-12,15-16,31H,3-4,14H2,1H3,(H,28,32).

What are the key properties of 2-chloro-4-[[1-(cyclopropylmethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile?

2-chloro-4-[[1-(cyclopropylmethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile has a molecular weight of 471.95 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[1-(cyclopropylmethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 135385947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).