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

C27H36ClN7 — CID 10228409

IUPAC4-N-(4-chloronaphthalen-1-yl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CNc1nc(Nc2ccc(Cl)c3ccccc23)nc(NC2CCCCCC2)n1
InChIInChI=1S/C27H36ClN7/c1-2-35-17-9-12-20(35)18-29-25-32-26(30-19-10-5-3-4-6-11-19)34-27(33-25)31-24-16-15-23(28)21-13-7-8-14-22(21)24/h7-8,13-16,19-20H,2-6,9-12,17-18H2,1H3,(H3,29,30,31,32,33,34)
InChIKeySCXAYQWNRLWDKU-UHFFFAOYSA-N
MW494.09 g/mol
LogP6.45
Rot. Bonds8

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

4-N-(4-chloronaphthalen-1-yl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 10228409) has the molecular formula C27H36ClN7 and a molecular weight of 494.09 g/mol. Its IUPAC name is 4-N-(4-chloronaphthalen-1-yl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(4-chloronaphthalen-1-yl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID10228409
Molecular FormulaC27H36ClN7
Molecular Weight494.09 g/mol
Exact Mass493.27
IUPAC Name4-N-(4-chloronaphthalen-1-yl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CNc1nc(Nc2ccc(Cl)c3ccccc23)nc(NC2CCCCCC2)n1
InChIInChI=1S/C27H36ClN7/c1-2-35-17-9-12-20(35)18-29-25-32-26(30-19-10-5-3-4-6-11-19)34-27(33-25)31-24-16-15-23(28)21-13-7-8-14-22(21)24/h7-8,13-16,19-20H,2-6,9-12,17-18H2,1H3,(H3,29,30,31,32,33,34)
InChIKeySCXAYQWNRLWDKU-UHFFFAOYSA-N
XLogP6.45
TPSA78.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.09
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloronaphthalen-1-yl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-(4-chloronaphthalen-1-yl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine (CID 10228409) is 4-N-(4-chloronaphthalen-1-yl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-(4-chloronaphthalen-1-yl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-(4-chloronaphthalen-1-yl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine is CCN1CCCC1CNc1nc(Nc2ccc(Cl)c3ccccc23)nc(NC2CCCCCC2)n1.
What is the InChIKey of 4-N-(4-chloronaphthalen-1-yl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is SCXAYQWNRLWDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN7/c1-2-35-17-9-12-20(35)18-29-25-32-26(30-19-10-5-3-4-6-11-19)34-27(33-25)31-24-16-15-23(28)21-13-7-8-14-22(21)24/h7-8,13-16,19-20H,2-6,9-12,17-18H2,1H3,(H3,29,30,31,32,33,34).
What are the key properties of 4-N-(4-chloronaphthalen-1-yl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine?
4-N-(4-chloronaphthalen-1-yl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 494.09 g/mol, XLogP of 6.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chloronaphthalen-1-yl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 10228409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).