5-(2-aminopyrimidin-5-yl)-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide

C22H22F3N5OS — CID 70860582

IUPAC5-(2-aminopyrimidin-5-yl)-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide
SMILESCN1CCC(c2cc(NC(=O)c3csc(-c4cnc(N)nc4)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H22F3N5OS/c1-30-4-2-13(3-5-30)14-6-17(22(23,24)25)9-18(7-14)29-20(31)15-8-19(32-12-15)16-10-27-21(26)28-11-16/h6-13H,2-5H2,1H3,(H,29,31)(H2,26,27,28)
InChIKeyQOGDCHRAWNMJJI-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.87
Rot. Bonds4

About 5-(2-aminopyrimidin-5-yl)-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide

5-(2-aminopyrimidin-5-yl)-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide (PubChem CID 70860582) has the molecular formula C22H22F3N5OS and a molecular weight of 461.51 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-5-yl)-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(2-aminopyrimidin-5-yl)-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide
PubChem CID70860582
Molecular FormulaC22H22F3N5OS
Molecular Weight461.51 g/mol
Exact Mass461.15
IUPAC Name5-(2-aminopyrimidin-5-yl)-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide
SMILESCN1CCC(c2cc(NC(=O)c3csc(-c4cnc(N)nc4)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H22F3N5OS/c1-30-4-2-13(3-5-30)14-6-17(22(23,24)25)9-18(7-14)29-20(31)15-8-19(32-12-15)16-10-27-21(26)28-11-16/h6-13H,2-5H2,1H3,(H,29,31)(H2,26,27,28)
InChIKeyQOGDCHRAWNMJJI-UHFFFAOYSA-N
XLogP4.87
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopyrimidin-5-yl)-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide?
The IUPAC name of 5-(2-aminopyrimidin-5-yl)-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide (CID 70860582) is 5-(2-aminopyrimidin-5-yl)-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-(2-aminopyrimidin-5-yl)-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide?
The canonical SMILES for 5-(2-aminopyrimidin-5-yl)-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide is CN1CCC(c2cc(NC(=O)c3csc(-c4cnc(N)nc4)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 5-(2-aminopyrimidin-5-yl)-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide?
The InChIKey is QOGDCHRAWNMJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5OS/c1-30-4-2-13(3-5-30)14-6-17(22(23,24)25)9-18(7-14)29-20(31)15-8-19(32-12-15)16-10-27-21(26)28-11-16/h6-13H,2-5H2,1H3,(H,29,31)(H2,26,27,28).
What are the key properties of 5-(2-aminopyrimidin-5-yl)-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide?
5-(2-aminopyrimidin-5-yl)-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide has a molecular weight of 461.51 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopyrimidin-5-yl)-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 70860582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).