4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid

C34H43Cl2N7O3 — CID 165373367

IUPAC4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid
SMILESCC(=O)NCC1CCN(Cc2cc(Cc3cnc(N4CCN(C(C)CCC(=O)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C34H43Cl2N7O3/c1-23(3-4-33(45)46)42-9-11-43(12-10-42)34-38-20-27(21-39-34)14-31-13-26(15-32(40-31)28-16-29(35)18-30(36)17-28)22-41-7-5-25(6-8-41)19-37-24(2)44/h13,15-18,20-21,23,25H,3-12,14,19,22H2,1-2H3,(H,37,44)(H,45,46)
InChIKeyPPQMMFXWOFCVJG-UHFFFAOYSA-N
MW668.67 g/mol
LogP5.16
Rot. Bonds12

About 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid

4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid (PubChem CID 165373367) has the molecular formula C34H43Cl2N7O3 and a molecular weight of 668.67 g/mol. Its IUPAC name is 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid.

Molecular Properties

Compound Name4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid
PubChem CID165373367
Molecular FormulaC34H43Cl2N7O3
Molecular Weight668.67 g/mol
Exact Mass667.28
IUPAC Name4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid
SMILESCC(=O)NCC1CCN(Cc2cc(Cc3cnc(N4CCN(C(C)CCC(=O)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C34H43Cl2N7O3/c1-23(3-4-33(45)46)42-9-11-43(12-10-42)34-38-20-27(21-39-34)14-31-13-26(15-32(40-31)28-16-29(35)18-30(36)17-28)22-41-7-5-25(6-8-41)19-37-24(2)44/h13,15-18,20-21,23,25H,3-12,14,19,22H2,1-2H3,(H,37,44)(H,45,46)
InChIKeyPPQMMFXWOFCVJG-UHFFFAOYSA-N
XLogP5.16
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.67
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid?
The IUPAC name of 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid (CID 165373367) is 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid.
What is the SMILES notation for 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid?
The canonical SMILES for 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid is CC(=O)NCC1CCN(Cc2cc(Cc3cnc(N4CCN(C(C)CCC(=O)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid?
The InChIKey is PPQMMFXWOFCVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43Cl2N7O3/c1-23(3-4-33(45)46)42-9-11-43(12-10-42)34-38-20-27(21-39-34)14-31-13-26(15-32(40-31)28-16-29(35)18-30(36)17-28)22-41-7-5-25(6-8-41)19-37-24(2)44/h13,15-18,20-21,23,25H,3-12,14,19,22H2,1-2H3,(H,37,44)(H,45,46).
What are the key properties of 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid?
4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid has a molecular weight of 668.67 g/mol, XLogP of 5.16, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid is sourced from PubChem (CID 165373367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).