N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[4-[(2R)-2-(dimethylamino)butoxy]-2-methylpyrimidin-5-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide

C30H42Cl2N6O3 — CID 59505013

About N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[4-[(2R)-2-(dimethylamino)butoxy]-2-methylpyrimidin-5-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide

N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[4-[(2R)-2-(dimethylamino)butoxy]-2-methylpyrimidin-5-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide (PubChem CID 59505013) has the molecular formula C30H42Cl2N6O3 and a molecular weight of 605.61 g/mol. Its IUPAC name is N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[4-[(2R)-2-(dimethylamino)butoxy]-2-methylpyrimidin-5-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[4-[(2R)-2-(dimethylamino)butoxy]-2-methylpyrimidin-5-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide
• PubChem CID: 59505013
• Molecular Formula: C30H42Cl2N6O3
• Molecular Weight: 605.61 g/mol
• Exact Mass: 604.27
• IUPAC Name: N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[4-[(2R)-2-(dimethylamino)butoxy]-2-methylpyrimidin-5-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide
• SMILES: CC[C@H](COc1nc(C)ncc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N2CCCC2)CC1)N(C)C
• InChI: InChI=1S/C30H42Cl2N6O3/c1-5-24(36(3)4)19-41-28-25(18-33-20(2)34-28)21-10-14-37(15-11-21)29(39)27(35-30(40)38-12-6-7-13-38)16-22-8-9-23(31)17-26(22)32/h8-9,17-18,21,24,27H,5-7,10-16,19H2,1-4H3,(H,35,40)/t24-,27-/m1/s1
• InChIKey: TUOYTGLBFYHALL-SHQCIBLASA-N
• XLogP: 4.93
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.61
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[4-[(2R)-2-(dimethylamino)butoxy]-2-methylpyrimidin-5-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide?

The IUPAC name of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[4-[(2R)-2-(dimethylamino)butoxy]-2-methylpyrimidin-5-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide (CID 59505013) is N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[4-[(2R)-2-(dimethylamino)butoxy]-2-methylpyrimidin-5-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide.

What is the SMILES notation for N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[4-[(2R)-2-(dimethylamino)butoxy]-2-methylpyrimidin-5-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide?

The canonical SMILES for N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[4-[(2R)-2-(dimethylamino)butoxy]-2-methylpyrimidin-5-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide is CC[C@H](COc1nc(C)ncc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N2CCCC2)CC1)N(C)C.

What is the InChIKey of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[4-[(2R)-2-(dimethylamino)butoxy]-2-methylpyrimidin-5-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide?

The InChIKey is TUOYTGLBFYHALL-SHQCIBLASA-N. The full InChI is InChI=1S/C30H42Cl2N6O3/c1-5-24(36(3)4)19-41-28-25(18-33-20(2)34-28)21-10-14-37(15-11-21)29(39)27(35-30(40)38-12-6-7-13-38)16-22-8-9-23(31)17-26(22)32/h8-9,17-18,21,24,27H,5-7,10-16,19H2,1-4H3,(H,35,40)/t24-,27-/m1/s1.

What are the key properties of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[4-[(2R)-2-(dimethylamino)butoxy]-2-methylpyrimidin-5-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide?

N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[4-[(2R)-2-(dimethylamino)butoxy]-2-methylpyrimidin-5-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 605.61 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[4-[(2R)-2-(dimethylamino)butoxy]-2-methylpyrimidin-5-yl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 59505013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).