2-methyl-1,5-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrrole-3-carboxamide

C29H32N6O — CID 46230580

IUPAC2-methyl-1,5-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)NC(C)CN2CCN(c3ncccn3)CC2)cc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C29H32N6O/c1-22(21-33-16-18-34(19-17-33)29-30-14-9-15-31-29)32-28(36)26-20-27(24-10-5-3-6-11-24)35(23(26)2)25-12-7-4-8-13-25/h3-15,20,22H,16-19,21H2,1-2H3,(H,32,36)
InChIKeyVGTVHFWBAOOPBO-UHFFFAOYSA-N
MW480.62 g/mol
LogP4.18
Rot. Bonds7

About 2-methyl-1,5-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrrole-3-carboxamide

2-methyl-1,5-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrrole-3-carboxamide (PubChem CID 46230580) has the molecular formula C29H32N6O and a molecular weight of 480.62 g/mol. Its IUPAC name is 2-methyl-1,5-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-1,5-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrrole-3-carboxamide
PubChem CID46230580
Molecular FormulaC29H32N6O
Molecular Weight480.62 g/mol
Exact Mass480.26
IUPAC Name2-methyl-1,5-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)NC(C)CN2CCN(c3ncccn3)CC2)cc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C29H32N6O/c1-22(21-33-16-18-34(19-17-33)29-30-14-9-15-31-29)32-28(36)26-20-27(24-10-5-3-6-11-24)35(23(26)2)25-12-7-4-8-13-25/h3-15,20,22H,16-19,21H2,1-2H3,(H,32,36)
InChIKeyVGTVHFWBAOOPBO-UHFFFAOYSA-N
XLogP4.18
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,5-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrrole-3-carboxamide?
The IUPAC name of 2-methyl-1,5-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrrole-3-carboxamide (CID 46230580) is 2-methyl-1,5-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrrole-3-carboxamide.
What is the SMILES notation for 2-methyl-1,5-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrrole-3-carboxamide?
The canonical SMILES for 2-methyl-1,5-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrrole-3-carboxamide is Cc1c(C(=O)NC(C)CN2CCN(c3ncccn3)CC2)cc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 2-methyl-1,5-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrrole-3-carboxamide?
The InChIKey is VGTVHFWBAOOPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O/c1-22(21-33-16-18-34(19-17-33)29-30-14-9-15-31-29)32-28(36)26-20-27(24-10-5-3-6-11-24)35(23(26)2)25-12-7-4-8-13-25/h3-15,20,22H,16-19,21H2,1-2H3,(H,32,36).
What are the key properties of 2-methyl-1,5-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrrole-3-carboxamide?
2-methyl-1,5-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrrole-3-carboxamide has a molecular weight of 480.62 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,5-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 46230580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).