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

C22H28FN7OS — CID 69210327

IUPAC4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCC(Nc1nc(NCc2cccs2)nc(Nc2ccc(OC)c(F)c2)n1)C1CCCN1
InChIInChI=1S/C22H28FN7OS/c1-3-17(18-7-4-10-24-18)27-22-29-20(25-13-15-6-5-11-32-15)28-21(30-22)26-14-8-9-19(31-2)16(23)12-14/h5-6,8-9,11-12,17-18,24H,3-4,7,10,13H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyXPCVLUSGIVXVJP-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.38
Rot. Bonds10

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

4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 69210327) has the molecular formula C22H28FN7OS and a molecular weight of 457.58 g/mol. Its IUPAC name is 4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID69210327
Molecular FormulaC22H28FN7OS
Molecular Weight457.58 g/mol
Exact Mass457.21
IUPAC Name4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCC(Nc1nc(NCc2cccs2)nc(Nc2ccc(OC)c(F)c2)n1)C1CCCN1
InChIInChI=1S/C22H28FN7OS/c1-3-17(18-7-4-10-24-18)27-22-29-20(25-13-15-6-5-11-32-15)28-21(30-22)26-14-8-9-19(31-2)16(23)12-14/h5-6,8-9,11-12,17-18,24H,3-4,7,10,13H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyXPCVLUSGIVXVJP-UHFFFAOYSA-N
XLogP4.38
TPSA96.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine (CID 69210327) is 4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine is CCC(Nc1nc(NCc2cccs2)nc(Nc2ccc(OC)c(F)c2)n1)C1CCCN1.
What is the InChIKey of 4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is XPCVLUSGIVXVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN7OS/c1-3-17(18-7-4-10-24-18)27-22-29-20(25-13-15-6-5-11-32-15)28-21(30-22)26-14-8-9-19(31-2)16(23)12-14/h5-6,8-9,11-12,17-18,24H,3-4,7,10,13H2,1-2H3,(H3,25,26,27,28,29,30).
What are the key properties of 4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 457.58 g/mol, XLogP of 4.38, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-6-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 69210327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).