6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

C29H36ClF2N7O — CID 58228055

About 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (PubChem CID 58228055) has the molecular formula C29H36ClF2N7O and a molecular weight of 572.10 g/mol. Its IUPAC name is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
• PubChem CID: 58228055
• Molecular Formula: C29H36ClF2N7O
• Molecular Weight: 572.10 g/mol
• Exact Mass: 571.26
• IUPAC Name: 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
• SMILES: CC(C)CN1CCN(c2ncc(C(CNC(=O)c3c(Cl)ccc4ncccc34)N3CCC(F)(F)CC3)cn2)CC1
• InChI: InChI=1S/C29H36ClF2N7O/c1-20(2)19-37-12-14-39(15-13-37)28-35-16-21(17-36-28)25(38-10-7-29(31,32)8-11-38)18-34-27(40)26-22-4-3-9-33-24(22)6-5-23(26)30/h3-6,9,16-17,20,25H,7-8,10-15,18-19H2,1-2H3,(H,34,40)
• InChIKey: YYUPVTUEMALIHP-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 77.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.10
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

The IUPAC name of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (CID 58228055) is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

What is the SMILES notation for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

The canonical SMILES for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is CC(C)CN1CCN(c2ncc(C(CNC(=O)c3c(Cl)ccc4ncccc34)N3CCC(F)(F)CC3)cn2)CC1.

What is the InChIKey of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

The InChIKey is YYUPVTUEMALIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClF2N7O/c1-20(2)19-37-12-14-39(15-13-37)28-35-16-21(17-36-28)25(38-10-7-29(31,32)8-11-38)18-34-27(40)26-22-4-3-9-33-24(22)6-5-23(26)30/h3-6,9,16-17,20,25H,7-8,10-15,18-19H2,1-2H3,(H,34,40).

What are the key properties of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 572.10 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 58228055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).