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

C23H35FN8O — CID 91116861

IUPAC6-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrazolidin-1-ylpropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCC(Nc1nc(NCC2CCCCC2)nc(Nc2ccc(OC)c(F)c2)n1)N1CCCN1
InChIInChI=1S/C23H35FN8O/c1-3-20(32-13-7-12-26-32)28-23-30-21(25-15-16-8-5-4-6-9-16)29-22(31-23)27-17-10-11-19(33-2)18(24)14-17/h10-11,14,16,20,26H,3-9,12-13,15H2,1-2H3,(H3,25,27,28,29,30,31)
InChIKeyPUSYRWPYTNAPRD-UHFFFAOYSA-N
MW458.59 g/mol
LogP4.11
Rot. Bonds10

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

6-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrazolidin-1-ylpropyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 91116861) has the molecular formula C23H35FN8O and a molecular weight of 458.59 g/mol. Its IUPAC name is 6-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrazolidin-1-ylpropyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrazolidin-1-ylpropyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID91116861
Molecular FormulaC23H35FN8O
Molecular Weight458.59 g/mol
Exact Mass458.29
IUPAC Name6-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrazolidin-1-ylpropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCC(Nc1nc(NCC2CCCCC2)nc(Nc2ccc(OC)c(F)c2)n1)N1CCCN1
InChIInChI=1S/C23H35FN8O/c1-3-20(32-13-7-12-26-32)28-23-30-21(25-15-16-8-5-4-6-9-16)29-22(31-23)27-17-10-11-19(33-2)18(24)14-17/h10-11,14,16,20,26H,3-9,12-13,15H2,1-2H3,(H3,25,27,28,29,30,31)
InChIKeyPUSYRWPYTNAPRD-UHFFFAOYSA-N
XLogP4.11
TPSA99.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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-pyrazolidin-1-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrazolidin-1-ylpropyl)-1,3,5-triazine-2,4,6-triamine (CID 91116861) is 6-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrazolidin-1-ylpropyl)-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-pyrazolidin-1-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrazolidin-1-ylpropyl)-1,3,5-triazine-2,4,6-triamine is CCC(Nc1nc(NCC2CCCCC2)nc(Nc2ccc(OC)c(F)c2)n1)N1CCCN1.
What is the InChIKey of 6-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrazolidin-1-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is PUSYRWPYTNAPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FN8O/c1-3-20(32-13-7-12-26-32)28-23-30-21(25-15-16-8-5-4-6-9-16)29-22(31-23)27-17-10-11-19(33-2)18(24)14-17/h10-11,14,16,20,26H,3-9,12-13,15H2,1-2H3,(H3,25,27,28,29,30,31).
What are the key properties of 6-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrazolidin-1-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
6-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrazolidin-1-ylpropyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 458.59 g/mol, XLogP of 4.11, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrazolidin-1-ylpropyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 91116861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).