N-propyl-4-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]benzamide

C18H18F3N5O2 — CID 67129951

IUPACN-propyl-4-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]benzamide
SMILESCCCNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3occc3n2)cc1
InChIInChI=1S/C18H18F3N5O2/c1-2-8-22-16(27)11-3-5-12(6-4-11)24-17-25-13-7-9-28-14(13)15(26-17)23-10-18(19,20)21/h3-7,9H,2,8,10H2,1H3,(H,22,27)(H2,23,24,25,26)
InChIKeyBSNUBNZYKGSKKY-UHFFFAOYSA-N
MW393.37 g/mol
LogP4.08
Rot. Bonds7

About N-propyl-4-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]benzamide

N-propyl-4-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 67129951) has the molecular formula C18H18F3N5O2 and a molecular weight of 393.37 g/mol. Its IUPAC name is N-propyl-4-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-propyl-4-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]benzamide
PubChem CID67129951
Molecular FormulaC18H18F3N5O2
Molecular Weight393.37 g/mol
Exact Mass393.14
IUPAC NameN-propyl-4-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]benzamide
SMILESCCCNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3occc3n2)cc1
InChIInChI=1S/C18H18F3N5O2/c1-2-8-22-16(27)11-3-5-12(6-4-11)24-17-25-13-7-9-28-14(13)15(26-17)23-10-18(19,20)21/h3-7,9H,2,8,10H2,1H3,(H,22,27)(H2,23,24,25,26)
InChIKeyBSNUBNZYKGSKKY-UHFFFAOYSA-N
XLogP4.08
TPSA92.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-propyl-4-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-propyl-4-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]benzamide (CID 67129951) is N-propyl-4-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-propyl-4-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-propyl-4-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]benzamide is CCCNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3occc3n2)cc1.
What is the InChIKey of N-propyl-4-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is BSNUBNZYKGSKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2/c1-2-8-22-16(27)11-3-5-12(6-4-11)24-17-25-13-7-9-28-14(13)15(26-17)23-10-18(19,20)21/h3-7,9H,2,8,10H2,1H3,(H,22,27)(H2,23,24,25,26).
What are the key properties of N-propyl-4-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]benzamide?
N-propyl-4-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 393.37 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-4-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 67129951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).