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

C25H34N6O2 — CID 118553920

IUPAC6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]pyrimidine-4-carboxamide
SMILESCC(=O)N1CCC(Nc2cc(C(=O)NCC(C)CN3CCc4ccccc4C3)ncn2)CC1
InChIInChI=1S/C25H34N6O2/c1-18(15-30-10-7-20-5-3-4-6-21(20)16-30)14-26-25(33)23-13-24(28-17-27-23)29-22-8-11-31(12-9-22)19(2)32/h3-6,13,17-18,22H,7-12,14-16H2,1-2H3,(H,26,33)(H,27,28,29)
InChIKeyRIRPOVPFNCQGBJ-UHFFFAOYSA-N
MW450.59 g/mol
LogP2.32
Rot. Bonds7

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

6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]pyrimidine-4-carboxamide (PubChem CID 118553920) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]pyrimidine-4-carboxamide
PubChem CID118553920
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Name6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]pyrimidine-4-carboxamide
SMILESCC(=O)N1CCC(Nc2cc(C(=O)NCC(C)CN3CCc4ccccc4C3)ncn2)CC1
InChIInChI=1S/C25H34N6O2/c1-18(15-30-10-7-20-5-3-4-6-21(20)16-30)14-26-25(33)23-13-24(28-17-27-23)29-22-8-11-31(12-9-22)19(2)32/h3-6,13,17-18,22H,7-12,14-16H2,1-2H3,(H,26,33)(H,27,28,29)
InChIKeyRIRPOVPFNCQGBJ-UHFFFAOYSA-N
XLogP2.32
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 52.32
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-methylpropyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]pyrimidine-4-carboxamide (CID 118553920) is 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]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-methylpropyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]pyrimidine-4-carboxamide is CC(=O)N1CCC(Nc2cc(C(=O)NCC(C)CN3CCc4ccccc4C3)ncn2)CC1.
What is the InChIKey of 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]pyrimidine-4-carboxamide?
The InChIKey is RIRPOVPFNCQGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-18(15-30-10-7-20-5-3-4-6-21(20)16-30)14-26-25(33)23-13-24(28-17-27-23)29-22-8-11-31(12-9-22)19(2)32/h3-6,13,17-18,22H,7-12,14-16H2,1-2H3,(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-methylpropyl]pyrimidine-4-carboxamide?
6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]pyrimidine-4-carboxamide has a molecular weight of 450.59 g/mol, XLogP of 2.32, 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-methylpropyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 118553920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).