4-N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-N,2-N,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C24H34N6 — CID 91960707

IUPAC4-N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-N,2-N,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCc1ccc(C(CNc2nc(N(C)C)nc3[nH]c(C)cc23)N2CCCCCC2)cc1
InChIInChI=1S/C24H34N6/c1-17-9-11-19(12-10-17)21(30-13-7-5-6-8-14-30)16-25-22-20-15-18(2)26-23(20)28-24(27-22)29(3)4/h9-12,15,21H,5-8,13-14,16H2,1-4H3,(H2,25,26,27,28)
InChIKeyZWRUMNVUPGMDNM-UHFFFAOYSA-N
MW406.58 g/mol
LogP4.67
Rot. Bonds6

About 4-N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-N,2-N,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-N,2-N,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 91960707) has the molecular formula C24H34N6 and a molecular weight of 406.58 g/mol. Its IUPAC name is 4-N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-N,2-N,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-N,2-N,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID91960707
Molecular FormulaC24H34N6
Molecular Weight406.58 g/mol
Exact Mass406.28
IUPAC Name4-N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-N,2-N,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCc1ccc(C(CNc2nc(N(C)C)nc3[nH]c(C)cc23)N2CCCCCC2)cc1
InChIInChI=1S/C24H34N6/c1-17-9-11-19(12-10-17)21(30-13-7-5-6-8-14-30)16-25-22-20-15-18(2)26-23(20)28-24(27-22)29(3)4/h9-12,15,21H,5-8,13-14,16H2,1-4H3,(H2,25,26,27,28)
InChIKeyZWRUMNVUPGMDNM-UHFFFAOYSA-N
XLogP4.67
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.58
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-N,2-N,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

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

Launch Full Analysis

Related Compounds

6-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430906
2-N,2-N,6-trimethyl-4-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 91960657
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 91960750
(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethanamine
CID 9079311
3-methyl-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 99844664
4-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-6-methylpyrimidine-2,4-diamine
CID 72913524
6-fluoro-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]quinazolin-4-amine
CID 78901218
3-(4-methylphenyl)-3-piperidin-1-ylpropan-1-amine
CID 82023207
N-[(2R)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1H-indazole-3-carboxamide
CID 52798650
4-fluoro-N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]benzamide
CID 34951585
N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-(4-methylphenyl)methanesulfonamide
CID 112506666
N-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)-2-piperidin-1-ylethanamine
CID 110826503

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-N,2-N,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-N,2-N,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 91960707) is 4-N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-N,2-N,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-N,2-N,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-N,2-N,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is Cc1ccc(C(CNc2nc(N(C)C)nc3[nH]c(C)cc23)N2CCCCCC2)cc1.
What is the InChIKey of 4-N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-N,2-N,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is ZWRUMNVUPGMDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6/c1-17-9-11-19(12-10-17)21(30-13-7-5-6-8-14-30)16-25-22-20-15-18(2)26-23(20)28-24(27-22)29(3)4/h9-12,15,21H,5-8,13-14,16H2,1-4H3,(H2,25,26,27,28).
What are the key properties of 4-N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-N,2-N,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-N,2-N,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 406.58 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-N,2-N,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 91960707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).