6-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

C24H28N6O2 — CID 41184818

IUPAC6-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)nc(CN3CCC[C@H]3c3ccc4c(c3)OCCCO4)n2)cc1
InChIInChI=1S/C24H28N6O2/c1-16-5-8-18(9-6-16)26-24-28-22(27-23(25)29-24)15-30-11-2-4-19(30)17-7-10-20-21(14-17)32-13-3-12-31-20/h5-10,14,19H,2-4,11-13,15H2,1H3,(H3,25,26,27,28,29)/t19-/m0/s1
InChIKeyIDJYUEOAKFWZOU-IBGZPJMESA-N
MW432.53 g/mol
LogP4.00
Rot. Bonds5

About 6-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

6-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 41184818) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 6-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID41184818
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name6-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)nc(CN3CCC[C@H]3c3ccc4c(c3)OCCCO4)n2)cc1
InChIInChI=1S/C24H28N6O2/c1-16-5-8-18(9-6-16)26-24-28-22(27-23(25)29-24)15-30-11-2-4-19(30)17-7-10-20-21(14-17)32-13-3-12-31-20/h5-10,14,19H,2-4,11-13,15H2,1H3,(H3,25,26,27,28,29)/t19-/m0/s1
InChIKeyIDJYUEOAKFWZOU-IBGZPJMESA-N
XLogP4.00
TPSA98.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 8006489
6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 8006491
6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
CID 40943048
6-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 95713138
2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 47521726
6-chloro-2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 27074389
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 39996995
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 26520874
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 55355597
N-(4-chlorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434741
N-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434739
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetonitrile
CID 47014860

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 41184818) is 6-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine is Cc1ccc(Nc2nc(N)nc(CN3CCC[C@H]3c3ccc4c(c3)OCCCO4)n2)cc1.
What is the InChIKey of 6-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is IDJYUEOAKFWZOU-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28N6O2/c1-16-5-8-18(9-6-16)26-24-28-22(27-23(25)29-24)15-30-11-2-4-19(30)17-7-10-20-21(14-17)32-13-3-12-31-20/h5-10,14,19H,2-4,11-13,15H2,1H3,(H3,25,26,27,28,29)/t19-/m0/s1.
What are the key properties of 6-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
6-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 432.53 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 41184818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).