1-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine

C22H38FN7O — CID 69286217

IUPAC1-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine
SMILESCCN1CCCC1CN1C(N)N(c2ccc(OC)c(F)c2)C(N)N(C2CCCC2)C1N
InChIInChI=1S/C22H38FN7O/c1-3-27-12-6-9-17(27)14-28-20(24)29(15-7-4-5-8-15)22(26)30(21(28)25)16-10-11-19(31-2)18(23)13-16/h10-11,13,15,17,20-22H,3-9,12,14,24-26H2,1-2H3
InChIKeyVCPGYGNQXRPNMC-UHFFFAOYSA-N
MW435.59 g/mol
LogP1.41
Rot. Bonds6

About 1-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine

1-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine (PubChem CID 69286217) has the molecular formula C22H38FN7O and a molecular weight of 435.59 g/mol. Its IUPAC name is 1-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine.

Molecular Properties

Compound Name1-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine
PubChem CID69286217
Molecular FormulaC22H38FN7O
Molecular Weight435.59 g/mol
Exact Mass435.31
IUPAC Name1-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine
SMILESCCN1CCCC1CN1C(N)N(c2ccc(OC)c(F)c2)C(N)N(C2CCCC2)C1N
InChIInChI=1S/C22H38FN7O/c1-3-27-12-6-9-17(27)14-28-20(24)29(15-7-4-5-8-15)22(26)30(21(28)25)16-10-11-19(31-2)18(23)13-16/h10-11,13,15,17,20-22H,3-9,12,14,24-26H2,1-2H3
InChIKeyVCPGYGNQXRPNMC-UHFFFAOYSA-N
XLogP1.41
TPSA100.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine?
The IUPAC name of 1-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine (CID 69286217) is 1-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine.
What is the SMILES notation for 1-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine?
The canonical SMILES for 1-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine is CCN1CCCC1CN1C(N)N(c2ccc(OC)c(F)c2)C(N)N(C2CCCC2)C1N.
What is the InChIKey of 1-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine?
The InChIKey is VCPGYGNQXRPNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38FN7O/c1-3-27-12-6-9-17(27)14-28-20(24)29(15-7-4-5-8-15)22(26)30(21(28)25)16-10-11-19(31-2)18(23)13-16/h10-11,13,15,17,20-22H,3-9,12,14,24-26H2,1-2H3.
What are the key properties of 1-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine?
1-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine has a molecular weight of 435.59 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine is sourced from PubChem (CID 69286217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).