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

C23H32N6O2 — CID 118553833

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide
SMILESCOC(CNC(=O)c1cc(NC2CCNCC2)ncn1)CN1CCc2ccccc2C1
InChIInChI=1S/C23H32N6O2/c1-31-20(15-29-11-8-17-4-2-3-5-18(17)14-29)13-25-23(30)21-12-22(27-16-26-21)28-19-6-9-24-10-7-19/h2-5,12,16,19-20,24H,6-11,13-15H2,1H3,(H,25,30)(H,26,27,28)
InChIKeyOYVKNQLWCHHWQC-UHFFFAOYSA-N
MW424.55 g/mol
LogP1.44
Rot. Bonds8

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide (PubChem CID 118553833) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide
PubChem CID118553833
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide
SMILESCOC(CNC(=O)c1cc(NC2CCNCC2)ncn1)CN1CCc2ccccc2C1
InChIInChI=1S/C23H32N6O2/c1-31-20(15-29-11-8-17-4-2-3-5-18(17)14-29)13-25-23(30)21-12-22(27-16-26-21)28-19-6-9-24-10-7-19/h2-5,12,16,19-20,24H,6-11,13-15H2,1H3,(H,25,30)(H,26,27,28)
InChIKeyOYVKNQLWCHHWQC-UHFFFAOYSA-N
XLogP1.44
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide (CID 118553833) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide is COC(CNC(=O)c1cc(NC2CCNCC2)ncn1)CN1CCc2ccccc2C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide?
The InChIKey is OYVKNQLWCHHWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-31-20(15-29-11-8-17-4-2-3-5-18(17)14-29)13-25-23(30)21-12-22(27-16-26-21)28-19-6-9-24-10-7-19/h2-5,12,16,19-20,24H,6-11,13-15H2,1H3,(H,25,30)(H,26,27,28).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide has a molecular weight of 424.55 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 118553833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).