1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyrimidin-5-yl-3,4-dihydro-2H-quinoline-7-carbonitrile

C27H31N7O2 — CID 147225706

About 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyrimidin-5-yl-3,4-dihydro-2H-quinoline-7-carbonitrile

1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyrimidin-5-yl-3,4-dihydro-2H-quinoline-7-carbonitrile (PubChem CID 147225706) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyrimidin-5-yl-3,4-dihydro-2H-quinoline-7-carbonitrile.

Molecular Properties

• Compound Name: 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyrimidin-5-yl-3,4-dihydro-2H-quinoline-7-carbonitrile
• PubChem CID: 147225706
• Molecular Formula: C27H31N7O2
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.25
• IUPAC Name: 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyrimidin-5-yl-3,4-dihydro-2H-quinoline-7-carbonitrile
• SMILES: [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cncnc3)c(C#N)cc21
• InChI: InChI=1S/C27H31N7O2/c1-18(35)33-8-4-25(32-22-5-9-36-10-6-22)24(16-33)27(29)34-7-2-3-19-11-23(20(13-28)12-26(19)34)21-14-30-17-31-15-21/h11-12,14-15,17,22,29,32H,2-10,16H2,1H3/b29-27+
• InChIKey: CHYCJBFWMCZBLB-ORIPQNMZSA-N
• XLogP: 3.02
• TPSA: 118.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyrimidin-5-yl-3,4-dihydro-2H-quinoline-7-carbonitrile?

The IUPAC name of 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyrimidin-5-yl-3,4-dihydro-2H-quinoline-7-carbonitrile (CID 147225706) is 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyrimidin-5-yl-3,4-dihydro-2H-quinoline-7-carbonitrile.

What is the SMILES notation for 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyrimidin-5-yl-3,4-dihydro-2H-quinoline-7-carbonitrile?

The canonical SMILES for 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyrimidin-5-yl-3,4-dihydro-2H-quinoline-7-carbonitrile is [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cncnc3)c(C#N)cc21.

What is the InChIKey of 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyrimidin-5-yl-3,4-dihydro-2H-quinoline-7-carbonitrile?

The InChIKey is CHYCJBFWMCZBLB-ORIPQNMZSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-18(35)33-8-4-25(32-22-5-9-36-10-6-22)24(16-33)27(29)34-7-2-3-19-11-23(20(13-28)12-26(19)34)21-14-30-17-31-15-21/h11-12,14-15,17,22,29,32H,2-10,16H2,1H3/b29-27+.

What are the key properties of 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyrimidin-5-yl-3,4-dihydro-2H-quinoline-7-carbonitrile?

1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyrimidin-5-yl-3,4-dihydro-2H-quinoline-7-carbonitrile has a molecular weight of 485.59 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyrimidin-5-yl-3,4-dihydro-2H-quinoline-7-carbonitrile is sourced from PubChem (CID 147225706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).