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

C27H43IN8 — CID 71126194

IUPAC2-N-cycloheptyl-4-N-[4-(diethylamino)-3-iodophenyl]-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)c1ccc(Nc2nc(NCC3CCCN3CC)nc(NC3CCCCCC3)n2)cc1I
InChIInChI=1S/C27H43IN8/c1-4-35(5-2)24-16-15-21(18-23(24)28)31-27-33-25(29-19-22-14-11-17-36(22)6-3)32-26(34-27)30-20-12-9-7-8-10-13-20/h15-16,18,20,22H,4-14,17,19H2,1-3H3,(H3,29,30,31,32,33,34)
InChIKeyGKVKFVRIRNILQF-UHFFFAOYSA-N
MW606.60 g/mol
LogP6.10
Rot. Bonds11

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

2-N-cycloheptyl-4-N-[4-(diethylamino)-3-iodophenyl]-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 71126194) has the molecular formula C27H43IN8 and a molecular weight of 606.60 g/mol. Its IUPAC name is 2-N-cycloheptyl-4-N-[4-(diethylamino)-3-iodophenyl]-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-cycloheptyl-4-N-[4-(diethylamino)-3-iodophenyl]-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID71126194
Molecular FormulaC27H43IN8
Molecular Weight606.60 g/mol
Exact Mass606.27
IUPAC Name2-N-cycloheptyl-4-N-[4-(diethylamino)-3-iodophenyl]-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)c1ccc(Nc2nc(NCC3CCCN3CC)nc(NC3CCCCCC3)n2)cc1I
InChIInChI=1S/C27H43IN8/c1-4-35(5-2)24-16-15-21(18-23(24)28)31-27-33-25(29-19-22-14-11-17-36(22)6-3)32-26(34-27)30-20-12-9-7-8-10-13-20/h15-16,18,20,22H,4-14,17,19H2,1-3H3,(H3,29,30,31,32,33,34)
InChIKeyGKVKFVRIRNILQF-UHFFFAOYSA-N
XLogP6.10
TPSA81.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.60
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-N-cycloheptyl-4-N-[4-(diethylamino)-3-iodophenyl]-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 2-N-cycloheptyl-4-N-[4-(diethylamino)-3-iodophenyl]-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-cycloheptyl-4-N-[4-(diethylamino)-3-iodophenyl]-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine (CID 71126194) is 2-N-cycloheptyl-4-N-[4-(diethylamino)-3-iodophenyl]-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-[4-(diethylamino)-3-iodophenyl]-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-cycloheptyl-4-N-[4-(diethylamino)-3-iodophenyl]-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine is CCN(CC)c1ccc(Nc2nc(NCC3CCCN3CC)nc(NC3CCCCCC3)n2)cc1I.
What is the InChIKey of 2-N-cycloheptyl-4-N-[4-(diethylamino)-3-iodophenyl]-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is GKVKFVRIRNILQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43IN8/c1-4-35(5-2)24-16-15-21(18-23(24)28)31-27-33-25(29-19-22-14-11-17-36(22)6-3)32-26(34-27)30-20-12-9-7-8-10-13-20/h15-16,18,20,22H,4-14,17,19H2,1-3H3,(H3,29,30,31,32,33,34).
What are the key properties of 2-N-cycloheptyl-4-N-[4-(diethylamino)-3-iodophenyl]-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine?
2-N-cycloheptyl-4-N-[4-(diethylamino)-3-iodophenyl]-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 606.60 g/mol, XLogP of 6.10, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cycloheptyl-4-N-[4-(diethylamino)-3-iodophenyl]-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 71126194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).