6-N-cyclohepta-1,6-dien-1-yl-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine

C22H29N7 — CID 142862520

IUPAC6-N-cyclohepta-1,6-dien-1-yl-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine
SMILESCN(C)c1cc(NC2=CCCCC=C2)nc(N2CCN(c3ccccn3)CC2)n1
InChIInChI=1S/C22H29N7/c1-27(2)21-17-19(24-18-9-5-3-4-6-10-18)25-22(26-21)29-15-13-28(14-16-29)20-11-7-8-12-23-20/h5,7-12,17H,3-4,6,13-16H2,1-2H3,(H,24,25,26)
InChIKeyYKMLJIRPISDXDS-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.30
Rot. Bonds5

About 6-N-cyclohepta-1,6-dien-1-yl-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine

6-N-cyclohepta-1,6-dien-1-yl-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine (PubChem CID 142862520) has the molecular formula C22H29N7 and a molecular weight of 391.52 g/mol. Its IUPAC name is 6-N-cyclohepta-1,6-dien-1-yl-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-cyclohepta-1,6-dien-1-yl-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine
PubChem CID142862520
Molecular FormulaC22H29N7
Molecular Weight391.52 g/mol
Exact Mass391.25
IUPAC Name6-N-cyclohepta-1,6-dien-1-yl-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine
SMILESCN(C)c1cc(NC2=CCCCC=C2)nc(N2CCN(c3ccccn3)CC2)n1
InChIInChI=1S/C22H29N7/c1-27(2)21-17-19(24-18-9-5-3-4-6-10-18)25-22(26-21)29-15-13-28(14-16-29)20-11-7-8-12-23-20/h5,7-12,17H,3-4,6,13-16H2,1-2H3,(H,24,25,26)
InChIKeyYKMLJIRPISDXDS-UHFFFAOYSA-N
XLogP3.30
TPSA60.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-N-cyclohepta-1,6-dien-1-yl-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine with MolForge

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Launch Full Analysis

Related Compounds

6-N-(3-benzylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine
CID 58863796
6-N-(5-cyclohexylcyclohepta-1,4-dien-1-yl)-4-N,4-N-dimethyl-2-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrimidine-4,6-diamine
CID 142862532
4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-6-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 58863822
N,6-dimethyl-N-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 166258999
N-(3,4-dimethylphenyl)-6-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112923910
N-(2-chlorophenyl)-6-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112923923
N-(4-fluorophenyl)-6-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112923922
N-(5-chloro-2-methylphenyl)-6-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112923927
N-(4-ethylphenyl)-6-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112923915
N,N-dimethyl-2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 133279645
2-(4-benzylpiperazin-1-yl)-6-N-cyclononyl-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 142861903
6-N-(3,4-dimethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 20825593

Frequently Asked Questions

What is the IUPAC name of 6-N-cyclohepta-1,6-dien-1-yl-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-cyclohepta-1,6-dien-1-yl-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine (CID 142862520) is 6-N-cyclohepta-1,6-dien-1-yl-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-cyclohepta-1,6-dien-1-yl-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-cyclohepta-1,6-dien-1-yl-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine is CN(C)c1cc(NC2=CCCCC=C2)nc(N2CCN(c3ccccn3)CC2)n1.
What is the InChIKey of 6-N-cyclohepta-1,6-dien-1-yl-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine?
The InChIKey is YKMLJIRPISDXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7/c1-27(2)21-17-19(24-18-9-5-3-4-6-10-18)25-22(26-21)29-15-13-28(14-16-29)20-11-7-8-12-23-20/h5,7-12,17H,3-4,6,13-16H2,1-2H3,(H,24,25,26).
What are the key properties of 6-N-cyclohepta-1,6-dien-1-yl-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine?
6-N-cyclohepta-1,6-dien-1-yl-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine has a molecular weight of 391.52 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-cyclohepta-1,6-dien-1-yl-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 142862520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).