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

C25H34N6O3 — CID 118553831

IUPAC6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]pyrimidine-4-carboxamide
SMILESCOC(CNC(=O)c1cc(NC2CCN(C(C)=O)CC2)ncn1)CN1CCc2ccccc2C1
InChIInChI=1S/C25H34N6O3/c1-18(32)31-11-8-21(9-12-31)29-24-13-23(27-17-28-24)25(33)26-14-22(34-2)16-30-10-7-19-5-3-4-6-20(19)15-30/h3-6,13,17,21-22H,7-12,14-16H2,1-2H3,(H,26,33)(H,27,28,29)
InChIKeyMQPSOAQSHXANHY-UHFFFAOYSA-N
MW466.59 g/mol
LogP1.70
Rot. Bonds8

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

6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]pyrimidine-4-carboxamide (PubChem CID 118553831) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]pyrimidine-4-carboxamide
PubChem CID118553831
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Name6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]pyrimidine-4-carboxamide
SMILESCOC(CNC(=O)c1cc(NC2CCN(C(C)=O)CC2)ncn1)CN1CCc2ccccc2C1
InChIInChI=1S/C25H34N6O3/c1-18(32)31-11-8-21(9-12-31)29-24-13-23(27-17-28-24)25(33)26-14-22(34-2)16-30-10-7-19-5-3-4-6-20(19)15-30/h3-6,13,17,21-22H,7-12,14-16H2,1-2H3,(H,26,33)(H,27,28,29)
InChIKeyMQPSOAQSHXANHY-UHFFFAOYSA-N
XLogP1.70
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-methoxypropyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]pyrimidine-4-carboxamide (CID 118553831) is 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]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-methoxypropyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]pyrimidine-4-carboxamide is COC(CNC(=O)c1cc(NC2CCN(C(C)=O)CC2)ncn1)CN1CCc2ccccc2C1.
What is the InChIKey of 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]pyrimidine-4-carboxamide?
The InChIKey is MQPSOAQSHXANHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-18(32)31-11-8-21(9-12-31)29-24-13-23(27-17-28-24)25(33)26-14-22(34-2)16-30-10-7-19-5-3-4-6-20(19)15-30/h3-6,13,17,21-22H,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-methoxypropyl]pyrimidine-4-carboxamide?
6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]pyrimidine-4-carboxamide has a molecular weight of 466.59 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-methoxypropyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 118553831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).