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

C24H31FN6O2 — CID 118553919

IUPAC6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoropropyl]pyrimidine-4-carboxamide
SMILESCC(=O)N1CCC(Nc2cc(C(=O)NCC(F)CN3CCc4ccccc4C3)ncn2)CC1
InChIInChI=1S/C24H31FN6O2/c1-17(32)31-10-7-21(8-11-31)29-23-12-22(27-16-28-23)24(33)26-13-20(25)15-30-9-6-18-4-2-3-5-19(18)14-30/h2-5,12,16,20-21H,6-11,13-15H2,1H3,(H,26,33)(H,27,28,29)
InChIKeySQJXIEXKWHSRPU-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.03
Rot. Bonds7

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

6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoropropyl]pyrimidine-4-carboxamide (PubChem CID 118553919) has the molecular formula C24H31FN6O2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoropropyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoropropyl]pyrimidine-4-carboxamide
PubChem CID118553919
Molecular FormulaC24H31FN6O2
Molecular Weight454.55 g/mol
Exact Mass454.25
IUPAC Name6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoropropyl]pyrimidine-4-carboxamide
SMILESCC(=O)N1CCC(Nc2cc(C(=O)NCC(F)CN3CCc4ccccc4C3)ncn2)CC1
InChIInChI=1S/C24H31FN6O2/c1-17(32)31-10-7-21(8-11-31)29-23-12-22(27-16-28-23)24(33)26-13-20(25)15-30-9-6-18-4-2-3-5-19(18)14-30/h2-5,12,16,20-21H,6-11,13-15H2,1H3,(H,26,33)(H,27,28,29)
InChIKeySQJXIEXKWHSRPU-UHFFFAOYSA-N
XLogP2.03
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.03
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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoropropyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoropropyl]pyrimidine-4-carboxamide (CID 118553919) is 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoropropyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoropropyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoropropyl]pyrimidine-4-carboxamide is CC(=O)N1CCC(Nc2cc(C(=O)NCC(F)CN3CCc4ccccc4C3)ncn2)CC1.
What is the InChIKey of 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoropropyl]pyrimidine-4-carboxamide?
The InChIKey is SQJXIEXKWHSRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O2/c1-17(32)31-10-7-21(8-11-31)29-23-12-22(27-16-28-23)24(33)26-13-20(25)15-30-9-6-18-4-2-3-5-19(18)14-30/h2-5,12,16,20-21H,6-11,13-15H2,1H3,(H,26,33)(H,27,28,29).
What are the key properties of 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoropropyl]pyrimidine-4-carboxamide?
6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoropropyl]pyrimidine-4-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 2.03, 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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluoropropyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 118553919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).