6-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-methylpyrrolidin-2-yl)-1,3,5-triazine-2,4,6-triamine

C22H32FN7O — CID 11154620

IUPAC6-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-methylpyrrolidin-2-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(Nc2nc(NCC3CCCCC3)nc(NC3CCCN3C)n2)cc1F
InChIInChI=1S/C22H32FN7O/c1-30-12-6-9-19(30)26-22-28-20(24-14-15-7-4-3-5-8-15)27-21(29-22)25-16-10-11-18(31-2)17(23)13-16/h10-11,13,15,19H,3-9,12,14H2,1-2H3,(H3,24,25,26,27,28,29)
InChIKeyROMJBJIDQNZKMO-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.22
Rot. Bonds8

About 6-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-methylpyrrolidin-2-yl)-1,3,5-triazine-2,4,6-triamine

6-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-methylpyrrolidin-2-yl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 11154620) has the molecular formula C22H32FN7O and a molecular weight of 429.54 g/mol. Its IUPAC name is 6-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-methylpyrrolidin-2-yl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-methylpyrrolidin-2-yl)-1,3,5-triazine-2,4,6-triamine
PubChem CID11154620
Molecular FormulaC22H32FN7O
Molecular Weight429.54 g/mol
Exact Mass429.27
IUPAC Name6-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-methylpyrrolidin-2-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(Nc2nc(NCC3CCCCC3)nc(NC3CCCN3C)n2)cc1F
InChIInChI=1S/C22H32FN7O/c1-30-12-6-9-19(30)26-22-28-20(24-14-15-7-4-3-5-8-15)27-21(29-22)25-16-10-11-18(31-2)17(23)13-16/h10-11,13,15,19H,3-9,12,14H2,1-2H3,(H3,24,25,26,27,28,29)
InChIKeyROMJBJIDQNZKMO-UHFFFAOYSA-N
XLogP4.22
TPSA87.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-methylpyrrolidin-2-yl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-methylpyrrolidin-2-yl)-1,3,5-triazine-2,4,6-triamine (CID 11154620) is 6-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-methylpyrrolidin-2-yl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-methylpyrrolidin-2-yl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-methylpyrrolidin-2-yl)-1,3,5-triazine-2,4,6-triamine is COc1ccc(Nc2nc(NCC3CCCCC3)nc(NC3CCCN3C)n2)cc1F.
What is the InChIKey of 6-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-methylpyrrolidin-2-yl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is ROMJBJIDQNZKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN7O/c1-30-12-6-9-19(30)26-22-28-20(24-14-15-7-4-3-5-8-15)27-21(29-22)25-16-10-11-18(31-2)17(23)13-16/h10-11,13,15,19H,3-9,12,14H2,1-2H3,(H3,24,25,26,27,28,29).
What are the key properties of 6-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-methylpyrrolidin-2-yl)-1,3,5-triazine-2,4,6-triamine?
6-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-methylpyrrolidin-2-yl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 429.54 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-methylpyrrolidin-2-yl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 11154620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).