6-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4-carboxamide

C22H30N6O — CID 109355558

IUPAC6-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3cc(N4CCCCCC4)ncn3)cc2)CC1
InChIInChI=1S/C22H30N6O/c1-26-12-14-27(15-13-26)19-8-6-18(7-9-19)25-22(29)20-16-21(24-17-23-20)28-10-4-2-3-5-11-28/h6-9,16-17H,2-5,10-15H2,1H3,(H,25,29)
InChIKeyGTUYPSYQXLRGGQ-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.86
Rot. Bonds4

About 6-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4-carboxamide

6-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4-carboxamide (PubChem CID 109355558) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4-carboxamide
PubChem CID109355558
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name6-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3cc(N4CCCCCC4)ncn3)cc2)CC1
InChIInChI=1S/C22H30N6O/c1-26-12-14-27(15-13-26)19-8-6-18(7-9-19)25-22(29)20-16-21(24-17-23-20)28-10-4-2-3-5-11-28/h6-9,16-17H,2-5,10-15H2,1H3,(H,25,29)
InChIKeyGTUYPSYQXLRGGQ-UHFFFAOYSA-N
XLogP2.86
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-methylpiperazin-1-yl)phenyl]-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 109341612
6-(4-methylpiperazin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109345059
N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109355106
4-(4-methylpiperazin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)pyridine-2-carboxamide
CID 109208359
6-(azepan-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide
CID 109355588
6-(azepan-1-yl)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109355592
ethyl 4-[[6-(azepan-1-yl)pyrimidine-4-carbonyl]amino]benzoate
CID 109355569
N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(pentylamino)pyrimidine-4-carboxamide
CID 109354483
N-(3-acetylphenyl)-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 91628628
N-(2,6-diethylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109345048
2-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide
CID 109265024
6-anilino-N-(4-piperidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109355759

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4-carboxamide (CID 109355558) is 6-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4-carboxamide is CN1CCN(c2ccc(NC(=O)c3cc(N4CCCCCC4)ncn3)cc2)CC1.
What is the InChIKey of 6-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4-carboxamide?
The InChIKey is GTUYPSYQXLRGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-26-12-14-27(15-13-26)19-8-6-18(7-9-19)25-22(29)20-16-21(24-17-23-20)28-10-4-2-3-5-11-28/h6-9,16-17H,2-5,10-15H2,1H3,(H,25,29).
What are the key properties of 6-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4-carboxamide?
6-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109355558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).