2-N-(3-fluoro-4-methoxyphenyl)-2-N-(oxolan-3-yl)-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine

C21H30FN7O2 — CID 91470519

IUPAC2-N-(3-fluoro-4-methoxyphenyl)-2-N-(oxolan-3-yl)-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCC(Nc1nc(N)nc(N(c2ccc(OC)c(F)c2)C2CCOC2)n1)C1CCCN1
InChIInChI=1S/C21H30FN7O2/c1-3-16(17-5-4-9-24-17)25-20-26-19(23)27-21(28-20)29(14-8-10-31-12-14)13-6-7-18(30-2)15(22)11-13/h6-7,11,14,16-17,24H,3-5,8-10,12H2,1-2H3,(H3,23,25,26,27,28)
InChIKeyFVSFPIVDUUYLFT-UHFFFAOYSA-N
MW431.52 g/mol
LogP2.47
Rot. Bonds8

About 2-N-(3-fluoro-4-methoxyphenyl)-2-N-(oxolan-3-yl)-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine

2-N-(3-fluoro-4-methoxyphenyl)-2-N-(oxolan-3-yl)-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 91470519) has the molecular formula C21H30FN7O2 and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-N-(3-fluoro-4-methoxyphenyl)-2-N-(oxolan-3-yl)-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(3-fluoro-4-methoxyphenyl)-2-N-(oxolan-3-yl)-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID91470519
Molecular FormulaC21H30FN7O2
Molecular Weight431.52 g/mol
Exact Mass431.24
IUPAC Name2-N-(3-fluoro-4-methoxyphenyl)-2-N-(oxolan-3-yl)-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCC(Nc1nc(N)nc(N(c2ccc(OC)c(F)c2)C2CCOC2)n1)C1CCCN1
InChIInChI=1S/C21H30FN7O2/c1-3-16(17-5-4-9-24-17)25-20-26-19(23)27-21(28-20)29(14-8-10-31-12-14)13-6-7-18(30-2)15(22)11-13/h6-7,11,14,16-17,24H,3-5,8-10,12H2,1-2H3,(H3,23,25,26,27,28)
InChIKeyFVSFPIVDUUYLFT-UHFFFAOYSA-N
XLogP2.47
TPSA110.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-fluoro-4-methoxyphenyl)-2-N-(oxolan-3-yl)-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-(3-fluoro-4-methoxyphenyl)-2-N-(oxolan-3-yl)-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine (CID 91470519) is 2-N-(3-fluoro-4-methoxyphenyl)-2-N-(oxolan-3-yl)-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-(3-fluoro-4-methoxyphenyl)-2-N-(oxolan-3-yl)-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-(3-fluoro-4-methoxyphenyl)-2-N-(oxolan-3-yl)-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine is CCC(Nc1nc(N)nc(N(c2ccc(OC)c(F)c2)C2CCOC2)n1)C1CCCN1.
What is the InChIKey of 2-N-(3-fluoro-4-methoxyphenyl)-2-N-(oxolan-3-yl)-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is FVSFPIVDUUYLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN7O2/c1-3-16(17-5-4-9-24-17)25-20-26-19(23)27-21(28-20)29(14-8-10-31-12-14)13-6-7-18(30-2)15(22)11-13/h6-7,11,14,16-17,24H,3-5,8-10,12H2,1-2H3,(H3,23,25,26,27,28).
What are the key properties of 2-N-(3-fluoro-4-methoxyphenyl)-2-N-(oxolan-3-yl)-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
2-N-(3-fluoro-4-methoxyphenyl)-2-N-(oxolan-3-yl)-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 431.52 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-fluoro-4-methoxyphenyl)-2-N-(oxolan-3-yl)-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 91470519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).