2-[3-[4-(4-pyrazolidin-4-ylanilino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide

C25H25F3N6O3 — CID 155883610

IUPAC2-[3-[4-(4-pyrazolidin-4-ylanilino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(COc1cccc(-c2nc3c(c(Nc4ccc(C5CNNC5)cc4)n2)COC3)c1)NCC(F)(F)F
InChIInChI=1S/C25H25F3N6O3/c26-25(27,28)14-29-22(35)13-37-19-3-1-2-16(8-19)23-33-21-12-36-11-20(21)24(34-23)32-18-6-4-15(5-7-18)17-9-30-31-10-17/h1-8,17,30-31H,9-14H2,(H,29,35)(H,32,33,34)
InChIKeyRRERTLBDFNZOND-UHFFFAOYSA-N
MW514.51 g/mol
LogP3.17
Rot. Bonds8

About 2-[3-[4-(4-pyrazolidin-4-ylanilino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide

2-[3-[4-(4-pyrazolidin-4-ylanilino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 155883610) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is 2-[3-[4-(4-pyrazolidin-4-ylanilino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[3-[4-(4-pyrazolidin-4-ylanilino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID155883610
Molecular FormulaC25H25F3N6O3
Molecular Weight514.51 g/mol
Exact Mass514.19
IUPAC Name2-[3-[4-(4-pyrazolidin-4-ylanilino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(COc1cccc(-c2nc3c(c(Nc4ccc(C5CNNC5)cc4)n2)COC3)c1)NCC(F)(F)F
InChIInChI=1S/C25H25F3N6O3/c26-25(27,28)14-29-22(35)13-37-19-3-1-2-16(8-19)23-33-21-12-36-11-20(21)24(34-23)32-18-6-4-15(5-7-18)17-9-30-31-10-17/h1-8,17,30-31H,9-14H2,(H,29,35)(H,32,33,34)
InChIKeyRRERTLBDFNZOND-UHFFFAOYSA-N
XLogP3.17
TPSA109.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-[4-[4-(1-amino-3-iminoprop-1-en-2-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide
CID 145220340
N-(2-methylbutan-2-yl)-2-[3-[4-(4-pyrazolidin-4-ylanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide
CID 155883620
3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid
CID 43214258
2-[3-[4-[4-(1-iodophosphanylpyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide
CID 138592848
2-[4-[(2-phenyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid
CID 71624959
2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide
CID 153384198
2-[3-(hydroxymethyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 54962208
2-[3-[4-[4-(4,5-dihydro-1H-pyrazol-4-yl)anilino]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide
CID 145220376
N-cyclobutyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]phenoxy]acetamide
CID 138592837
N-tert-butyl-2-[3-[6-ethoxy-4-(4-morpholin-4-ylanilino)quinazolin-2-yl]phenoxy]acetamide
CID 150752796
N-cyclobutyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide
CID 138592795
2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-prop-2-ynylacetamide
CID 11950700

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-pyrazolidin-4-ylanilino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[3-[4-(4-pyrazolidin-4-ylanilino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide (CID 155883610) is 2-[3-[4-(4-pyrazolidin-4-ylanilino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[3-[4-(4-pyrazolidin-4-ylanilino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[3-[4-(4-pyrazolidin-4-ylanilino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide is O=C(COc1cccc(-c2nc3c(c(Nc4ccc(C5CNNC5)cc4)n2)COC3)c1)NCC(F)(F)F.
What is the InChIKey of 2-[3-[4-(4-pyrazolidin-4-ylanilino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is RRERTLBDFNZOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c26-25(27,28)14-29-22(35)13-37-19-3-1-2-16(8-19)23-33-21-12-36-11-20(21)24(34-23)32-18-6-4-15(5-7-18)17-9-30-31-10-17/h1-8,17,30-31H,9-14H2,(H,29,35)(H,32,33,34).
What are the key properties of 2-[3-[4-(4-pyrazolidin-4-ylanilino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
2-[3-[4-(4-pyrazolidin-4-ylanilino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 514.51 g/mol, XLogP of 3.17, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-pyrazolidin-4-ylanilino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 155883610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).