(2R)-N-[[2-chloro-5-[(cyclopropylamino)methyl]phenyl]methyl]-N-cyclopropyl-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide

C34H41ClN6O5 — CID 57400448

About (2R)-N-[[2-chloro-5-[(cyclopropylamino)methyl]phenyl]methyl]-N-cyclopropyl-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide

(2R)-N-[[2-chloro-5-[(cyclopropylamino)methyl]phenyl]methyl]-N-cyclopropyl-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide (PubChem CID 57400448) has the molecular formula C34H41ClN6O5 and a molecular weight of 649.19 g/mol. Its IUPAC name is (2R)-N-[[2-chloro-5-[(cyclopropylamino)methyl]phenyl]methyl]-N-cyclopropyl-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[[2-chloro-5-[(cyclopropylamino)methyl]phenyl]methyl]-N-cyclopropyl-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide
• PubChem CID: 57400448
• Molecular Formula: C34H41ClN6O5
• Molecular Weight: 649.19 g/mol
• Exact Mass: 648.28
• IUPAC Name: (2R)-N-[[2-chloro-5-[(cyclopropylamino)methyl]phenyl]methyl]-N-cyclopropyl-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide
• SMILES: COc1ccccc1COCCCOc1ncc(N2C(=O)CNC[C@@H]2C(=O)N(Cc2cc(CNC3CC3)ccc2Cl)C2CC2)cn1
• InChI: InChI=1S/C34H41ClN6O5/c1-44-31-6-3-2-5-24(31)22-45-13-4-14-46-34-38-17-28(18-39-34)41-30(19-36-20-32(41)42)33(43)40(27-10-11-27)21-25-15-23(7-12-29(25)35)16-37-26-8-9-26/h2-3,5-7,12,15,17-18,26-27,30,36-37H,4,8-11,13-14,16,19-22H2,1H3/t30-/m1/s1
• InChIKey: WVCADMFXEZOJSF-SSEXGKCCSA-N
• XLogP: 3.87
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.19
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[2-chloro-5-[(cyclopropylamino)methyl]phenyl]methyl]-N-cyclopropyl-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide?

The IUPAC name of (2R)-N-[[2-chloro-5-[(cyclopropylamino)methyl]phenyl]methyl]-N-cyclopropyl-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide (CID 57400448) is (2R)-N-[[2-chloro-5-[(cyclopropylamino)methyl]phenyl]methyl]-N-cyclopropyl-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide.

What is the SMILES notation for (2R)-N-[[2-chloro-5-[(cyclopropylamino)methyl]phenyl]methyl]-N-cyclopropyl-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide?

The canonical SMILES for (2R)-N-[[2-chloro-5-[(cyclopropylamino)methyl]phenyl]methyl]-N-cyclopropyl-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide is COc1ccccc1COCCCOc1ncc(N2C(=O)CNC[C@@H]2C(=O)N(Cc2cc(CNC3CC3)ccc2Cl)C2CC2)cn1.

What is the InChIKey of (2R)-N-[[2-chloro-5-[(cyclopropylamino)methyl]phenyl]methyl]-N-cyclopropyl-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide?

The InChIKey is WVCADMFXEZOJSF-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H41ClN6O5/c1-44-31-6-3-2-5-24(31)22-45-13-4-14-46-34-38-17-28(18-39-34)41-30(19-36-20-32(41)42)33(43)40(27-10-11-27)21-25-15-23(7-12-29(25)35)16-37-26-8-9-26/h2-3,5-7,12,15,17-18,26-27,30,36-37H,4,8-11,13-14,16,19-22H2,1H3/t30-/m1/s1.

What are the key properties of (2R)-N-[[2-chloro-5-[(cyclopropylamino)methyl]phenyl]methyl]-N-cyclopropyl-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide?

(2R)-N-[[2-chloro-5-[(cyclopropylamino)methyl]phenyl]methyl]-N-cyclopropyl-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide has a molecular weight of 649.19 g/mol, XLogP of 3.87, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[2-chloro-5-[(cyclopropylamino)methyl]phenyl]methyl]-N-cyclopropyl-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 57400448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).