4-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine

C33H31F4N5O3 — CID 153449482

IUPAC4-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(NCc3ccc(F)cc3C(F)(F)F)c(N)c(-c3ccc(C)o3)n2)cc1
InChIInChI=1S/C33H31F4N5O3/c1-20-4-15-28(45-20)30-29(38)31(39-17-23-9-10-24(34)16-27(23)33(35,36)37)41-32(40-30)42(18-21-5-11-25(43-2)12-6-21)19-22-7-13-26(44-3)14-8-22/h4-16H,17-19,38H2,1-3H3,(H,39,40,41)
InChIKeyNHWVDHXZBPACQS-UHFFFAOYSA-N
MW621.64 g/mol
LogP7.62
Rot. Bonds11

About 4-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine

4-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine (PubChem CID 153449482) has the molecular formula C33H31F4N5O3 and a molecular weight of 621.64 g/mol. Its IUPAC name is 4-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine.

Molecular Properties

Compound Name4-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine
PubChem CID153449482
Molecular FormulaC33H31F4N5O3
Molecular Weight621.64 g/mol
Exact Mass621.24
IUPAC Name4-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(NCc3ccc(F)cc3C(F)(F)F)c(N)c(-c3ccc(C)o3)n2)cc1
InChIInChI=1S/C33H31F4N5O3/c1-20-4-15-28(45-20)30-29(38)31(39-17-23-9-10-24(34)16-27(23)33(35,36)37)41-32(40-30)42(18-21-5-11-25(43-2)12-6-21)19-22-7-13-26(44-3)14-8-22/h4-16H,17-19,38H2,1-3H3,(H,39,40,41)
InChIKeyNHWVDHXZBPACQS-UHFFFAOYSA-N
XLogP7.62
TPSA98.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.64
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine with MolForge

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Related Compounds

4-(4-Methylpiperazin-1-yl)-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 24826518
2-Amino-8-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one
CID 163215432
A2A receptor antagonist 2
CID 163215434
2-Amino-8-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one
CID 163215437
2-Amino-4-(5-methylfuran-2-yl)-8-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pteridin-7-one
CID 163215442
2-Amino-8-benzyl-4-(5-methylfuran-2-yl)pteridin-7-one
CID 163215446
2-Amino-8-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one
CID 163215447
2-Amino-4-(5-methylfuran-2-yl)-8-(3-phenylpropyl)pteridin-7-one
CID 163215458
2-Amino-4-(5-methylfuran-2-yl)-8-[2-(4-phenylpiperidin-1-yl)ethyl]pteridin-7-one
CID 163215459
2-Amino-8-[(3-methoxyphenyl)methyl]-4-(5-methylfuran-2-yl)pteridin-7-one
CID 163215463
2-Amino-4-(5-methylfuran-2-yl)-8-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pteridin-7-one
CID 163215469
2-Amino-4-(5-methylfuran-2-yl)-8-(2-phenylethyl)pteridin-7-one
CID 163215471

Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine?
The IUPAC name of 4-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine (CID 153449482) is 4-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine.
What is the SMILES notation for 4-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine?
The canonical SMILES for 4-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(NCc3ccc(F)cc3C(F)(F)F)c(N)c(-c3ccc(C)o3)n2)cc1.
What is the InChIKey of 4-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine?
The InChIKey is NHWVDHXZBPACQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F4N5O3/c1-20-4-15-28(45-20)30-29(38)31(39-17-23-9-10-24(34)16-27(23)33(35,36)37)41-32(40-30)42(18-21-5-11-25(43-2)12-6-21)19-22-7-13-26(44-3)14-8-22/h4-16H,17-19,38H2,1-3H3,(H,39,40,41).
What are the key properties of 4-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine?
4-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine has a molecular weight of 621.64 g/mol, XLogP of 7.62, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine is sourced from PubChem (CID 153449482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).