2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine

C21H29FN6O — CID 10135627

IUPAC2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NC3CCCCCC3)nc(N3CCCC3)n2)cc1F
InChIInChI=1S/C21H29FN6O/c1-29-18-11-10-16(14-17(18)22)24-20-25-19(23-15-8-4-2-3-5-9-15)26-21(27-20)28-12-6-7-13-28/h10-11,14-15H,2-9,12-13H2,1H3,(H2,23,24,25,26,27)
InChIKeyKTFRKRLPJKLAFA-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.50
Rot. Bonds6

About 2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine

2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 10135627) has the molecular formula C21H29FN6O and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
PubChem CID10135627
Molecular FormulaC21H29FN6O
Molecular Weight400.50 g/mol
Exact Mass400.24
IUPAC Name2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NC3CCCCCC3)nc(N3CCCC3)n2)cc1F
InChIInChI=1S/C21H29FN6O/c1-29-18-11-10-16(14-17(18)22)24-20-25-19(23-15-8-4-2-3-5-9-15)26-21(27-20)28-12-6-7-13-28/h10-11,14-15H,2-9,12-13H2,1H3,(H2,23,24,25,26,27)
InChIKeyKTFRKRLPJKLAFA-UHFFFAOYSA-N
XLogP4.50
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (CID 10135627) is 2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is COc1ccc(Nc2nc(NC3CCCCCC3)nc(N3CCCC3)n2)cc1F.
What is the InChIKey of 2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is KTFRKRLPJKLAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6O/c1-29-18-11-10-16(14-17(18)22)24-20-25-19(23-15-8-4-2-3-5-9-15)26-21(27-20)28-12-6-7-13-28/h10-11,14-15H,2-9,12-13H2,1H3,(H2,23,24,25,26,27).
What are the key properties of 2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 400.50 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 10135627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).