6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide

C25H31F3N6O2 — CID 90245852

IUPAC6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide
SMILESCC(=O)N1CCC(Nc2cc(C(=O)NCC(CN3CCc4ccccc4C3)C(F)(F)F)ncn2)CC1
InChIInChI=1S/C25H31F3N6O2/c1-17(35)34-10-7-21(8-11-34)32-23-12-22(30-16-31-23)24(36)29-13-20(25(26,27)28)15-33-9-6-18-4-2-3-5-19(18)14-33/h2-5,12,16,20-21H,6-11,13-15H2,1H3,(H,29,36)(H,30,31,32)
InChIKeyXRJPTPSOXROQOY-UHFFFAOYSA-N
MW504.56 g/mol
LogP2.87
Rot. Bonds7

About 6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide

6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide (PubChem CID 90245852) has the molecular formula C25H31F3N6O2 and a molecular weight of 504.56 g/mol. Its IUPAC name is 6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide
PubChem CID90245852
Molecular FormulaC25H31F3N6O2
Molecular Weight504.56 g/mol
Exact Mass504.25
IUPAC Name6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide
SMILESCC(=O)N1CCC(Nc2cc(C(=O)NCC(CN3CCc4ccccc4C3)C(F)(F)F)ncn2)CC1
InChIInChI=1S/C25H31F3N6O2/c1-17(35)34-10-7-21(8-11-34)32-23-12-22(30-16-31-23)24(36)29-13-20(25(26,27)28)15-33-9-6-18-4-2-3-5-19(18)14-33/h2-5,12,16,20-21H,6-11,13-15H2,1H3,(H,29,36)(H,30,31,32)
InChIKeyXRJPTPSOXROQOY-UHFFFAOYSA-N
XLogP2.87
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide (CID 90245852) is 6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide is CC(=O)N1CCC(Nc2cc(C(=O)NCC(CN3CCc4ccccc4C3)C(F)(F)F)ncn2)CC1.
What is the InChIKey of 6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide?
The InChIKey is XRJPTPSOXROQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O2/c1-17(35)34-10-7-21(8-11-34)32-23-12-22(30-16-31-23)24(36)29-13-20(25(26,27)28)15-33-9-6-18-4-2-3-5-19(18)14-33/h2-5,12,16,20-21H,6-11,13-15H2,1H3,(H,29,36)(H,30,31,32).
What are the key properties of 6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide?
6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide has a molecular weight of 504.56 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-acetylpiperidin-4-yl)amino]-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoropropyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 90245852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).