2-N-cycloheptyl-4-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine

C25H37N7O2 — CID 69483992

IUPAC2-N-cycloheptyl-4-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CNc1nc(Nc2cccc3c2OCCO3)nc(NC2CCCCCC2)n1
InChIInChI=1S/C25H37N7O2/c1-2-32-14-8-11-19(32)17-26-23-29-24(27-18-9-5-3-4-6-10-18)31-25(30-23)28-20-12-7-13-21-22(20)34-16-15-33-21/h7,12-13,18-19H,2-6,8-11,14-17H2,1H3,(H3,26,27,28,29,30,31)
InChIKeyWNLDOCNQMTYKSO-UHFFFAOYSA-N
MW467.62 g/mol
LogP4.42
Rot. Bonds8

About 2-N-cycloheptyl-4-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine

2-N-cycloheptyl-4-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 69483992) has the molecular formula C25H37N7O2 and a molecular weight of 467.62 g/mol. Its IUPAC name is 2-N-cycloheptyl-4-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-cycloheptyl-4-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID69483992
Molecular FormulaC25H37N7O2
Molecular Weight467.62 g/mol
Exact Mass467.30
IUPAC Name2-N-cycloheptyl-4-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CNc1nc(Nc2cccc3c2OCCO3)nc(NC2CCCCCC2)n1
InChIInChI=1S/C25H37N7O2/c1-2-32-14-8-11-19(32)17-26-23-29-24(27-18-9-5-3-4-6-10-18)31-25(30-23)28-20-12-7-13-21-22(20)34-16-15-33-21/h7,12-13,18-19H,2-6,8-11,14-17H2,1H3,(H3,26,27,28,29,30,31)
InChIKeyWNLDOCNQMTYKSO-UHFFFAOYSA-N
XLogP4.42
TPSA96.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-N-cycloheptyl-4-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine with MolForge

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Related Compounds

2-({4-[(2,5-Dimethoxyphenyl)amino]-6-(pyrrolidin-1-yl)-1,3,5-triazin-2-yl}amino)ethan-1-ol
CID 23648030
(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-6-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1,3,5-triazin-2-amine
CID 666424
N2-(3,4-dimethoxyphenyl)-6-morpholino-N4-phenyl-1,3,5-triazine-2,4-diamine
CID 42065577
N-(2-ethoxyphenyl)-4-(4-morpholinyl)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-amine
CID 24747173
N-(2-methoxyphenyl)-4-(4-morpholinyl)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-amine
CID 24747182
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-phenyl-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine
CID 118476316
2-N-(1,3-benzodioxol-5-yl)-6-chloro-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine
CID 4349017
N-[(1-propyltetrazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxin-5-amine
CID 71978183
4-N,6-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine
CID 134137539
4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(4-fluoro-3-methoxyphenyl)-6-[2-(methoxymethyl)pyrrolidin-1-yl]-1,3,5-triazine-2,4-diamine
CID 21896966
4-N-(2-fluorophenyl)-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 59284581
2-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-(fluoromethoxy)phenyl]-4-N-(oxan-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 69485036

Frequently Asked Questions

What is the IUPAC name of 2-N-cycloheptyl-4-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-cycloheptyl-4-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine (CID 69483992) is 2-N-cycloheptyl-4-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-cycloheptyl-4-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-cycloheptyl-4-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine is CCN1CCCC1CNc1nc(Nc2cccc3c2OCCO3)nc(NC2CCCCCC2)n1.
What is the InChIKey of 2-N-cycloheptyl-4-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is WNLDOCNQMTYKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7O2/c1-2-32-14-8-11-19(32)17-26-23-29-24(27-18-9-5-3-4-6-10-18)31-25(30-23)28-20-12-7-13-21-22(20)34-16-15-33-21/h7,12-13,18-19H,2-6,8-11,14-17H2,1H3,(H3,26,27,28,29,30,31).
What are the key properties of 2-N-cycloheptyl-4-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine?
2-N-cycloheptyl-4-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 467.62 g/mol, XLogP of 4.42, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cycloheptyl-4-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 69483992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).