QJLWOONFPRYMIL-UHFFFAOYSA-N

Name: QJLWOONFPRYMIL-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₃₆H₃₈FN₇O₄ — CID 66612216

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(oxan-4-yl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine

SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C4CCOCC4)cnc3Nc3cnc(OC)c(F)c3)n2)cc1

InChIInChI=1S/C36H38FN7O4/c1-23-40-34(31-17-27(26-13-15-48-16-14-26)19-38-33(31)42-28-18-32(37)35(47-4)39-20-28)43-36(41-23)44(21-24-5-9-29(45-2)10-6-24)22-25-7-11-30(46-3)12-8-25/h5-12,17-20,26H,13-16,21-22H2,1-4H3,(H,38,42)

InChIKeyQJLWOONFPRYMIL-UHFFFAOYSA-N

MW651.74 g/mol

LogP6.65

Rot. Bonds12

About QJLWOONFPRYMIL-UHFFFAOYSA-N

QJLWOONFPRYMIL-UHFFFAOYSA-N (PubChem CID 66612216) has the molecular formula C₃₆H₃₈FN₇O₄ and a molecular weight of 651.74 g/mol. Its IUPAC name is 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(oxan-4-yl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name	QJLWOONFPRYMIL-UHFFFAOYSA-N
PubChem CID	66612216
Molecular Formula	C₃₆H₃₈FN₇O₄
Molecular Weight	651.74 g/mol
Exact Mass	651.30
IUPAC Name	4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(oxan-4-yl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
SMILES	COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C4CCOCC4)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
InChI	InChI=1S/C36H38FN7O4/c1-23-40-34(31-17-27(26-13-15-48-16-14-26)19-38-33(31)42-28-18-32(37)35(47-4)39-20-28)43-36(41-23)44(21-24-5-9-29(45-2)10-6-24)22-25-7-11-30(46-3)12-8-25/h5-12,17-20,26H,13-16,21-22H2,1-4H3,(H,38,42)
InChIKey	QJLWOONFPRYMIL-UHFFFAOYSA-N
XLogP	6.65
TPSA	116.64 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	12
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.74
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of QJLWOONFPRYMIL-UHFFFAOYSA-N?

The IUPAC name of QJLWOONFPRYMIL-UHFFFAOYSA-N (CID 66612216) is 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(oxan-4-yl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine.

What is the SMILES notation for QJLWOONFPRYMIL-UHFFFAOYSA-N?

The canonical SMILES for QJLWOONFPRYMIL-UHFFFAOYSA-N is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C4CCOCC4)cnc3Nc3cnc(OC)c(F)c3)n2)cc1.

What is the InChIKey of QJLWOONFPRYMIL-UHFFFAOYSA-N?

The InChIKey is QJLWOONFPRYMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN7O4/c1-23-40-34(31-17-27(26-13-15-48-16-14-26)19-38-33(31)42-28-18-32(37)35(47-4)39-20-28)43-36(41-23)44(21-24-5-9-29(45-2)10-6-24)22-25-7-11-30(46-3)12-8-25/h5-12,17-20,26H,13-16,21-22H2,1-4H3,(H,38,42).

What are the key properties of QJLWOONFPRYMIL-UHFFFAOYSA-N?

QJLWOONFPRYMIL-UHFFFAOYSA-N has a molecular weight of 651.74 g/mol, XLogP of 6.65, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for QJLWOONFPRYMIL-UHFFFAOYSA-N is sourced from PubChem (CID 66612216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 66612216 — identifiers, structure, computed properties (public domain)

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