6-(furan-2-yl)-4-N-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C22H24F3N5O2 — CID 139580742

IUPAC6-(furan-2-yl)-4-N-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nc(-c2ccco2)c1C(F)(F)F
InChIInChI=1S/C22H24F3N5O2/c1-26-20-18(22(23,24)25)19(17-5-4-13-32-17)28-21(29-20)27-15-6-8-16(9-7-15)31-14-12-30-10-2-3-11-30/h4-9,13H,2-3,10-12,14H2,1H3,(H2,26,27,28,29)
InChIKeyWKRRGVMKWYUOGN-UHFFFAOYSA-N
MW447.46 g/mol
LogP5.02
Rot. Bonds8

About 6-(furan-2-yl)-4-N-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

6-(furan-2-yl)-4-N-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 139580742) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is 6-(furan-2-yl)-4-N-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(furan-2-yl)-4-N-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID139580742
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name6-(furan-2-yl)-4-N-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nc(-c2ccco2)c1C(F)(F)F
InChIInChI=1S/C22H24F3N5O2/c1-26-20-18(22(23,24)25)19(17-5-4-13-32-17)28-21(29-20)27-15-6-8-16(9-7-15)31-14-12-30-10-2-3-11-30/h4-9,13H,2-3,10-12,14H2,1H3,(H2,26,27,28,29)
InChIKeyWKRRGVMKWYUOGN-UHFFFAOYSA-N
XLogP5.02
TPSA75.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(1Z)-buta-1,3-dienyl]-4-N-(furan-2-ylmethyl)-6-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 146187108
5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 16722731
4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine
CID 162689433
N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 42623141
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 165017775
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 67517410
ethane;5-(4-methoxyphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
CID 143787950
[5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol
CID 25260734
N-tert-butyl-3-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
CID 164848637
5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophene-2-carbonitrile
CID 25256509
5-methyl-4-N-(4-methylphenyl)-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 66638072

Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-yl)-4-N-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-(furan-2-yl)-4-N-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 139580742) is 6-(furan-2-yl)-4-N-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(furan-2-yl)-4-N-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-(furan-2-yl)-4-N-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nc(-c2ccco2)c1C(F)(F)F.
What is the InChIKey of 6-(furan-2-yl)-4-N-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is WKRRGVMKWYUOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-26-20-18(22(23,24)25)19(17-5-4-13-32-17)28-21(29-20)27-15-6-8-16(9-7-15)31-14-12-30-10-2-3-11-30/h4-9,13H,2-3,10-12,14H2,1H3,(H2,26,27,28,29).
What are the key properties of 6-(furan-2-yl)-4-N-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
6-(furan-2-yl)-4-N-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 447.46 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-yl)-4-N-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 139580742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).