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

C24H34N6O2 — CID 118553945

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-6-[(1-methylpiperidin-4-yl)amino]pyrimidine-4-carboxamide
SMILESCOC(CNC(=O)c1cc(NC2CCN(C)CC2)ncn1)CN1CCc2ccccc2C1
InChIInChI=1S/C24H34N6O2/c1-29-10-8-20(9-11-29)28-23-13-22(26-17-27-23)24(31)25-14-21(32-2)16-30-12-7-18-5-3-4-6-19(18)15-30/h3-6,13,17,20-21H,7-12,14-16H2,1-2H3,(H,25,31)(H,26,27,28)
InChIKeyGSYKLJSQEVDPDV-UHFFFAOYSA-N
MW438.58 g/mol
LogP1.79
Rot. Bonds8

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-6-[(1-methylpiperidin-4-yl)amino]pyrimidine-4-carboxamide (PubChem CID 118553945) has the molecular formula C24H34N6O2 and a molecular weight of 438.58 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-6-[(1-methylpiperidin-4-yl)amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-6-[(1-methylpiperidin-4-yl)amino]pyrimidine-4-carboxamide
PubChem CID118553945
Molecular FormulaC24H34N6O2
Molecular Weight438.58 g/mol
Exact Mass438.27
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-6-[(1-methylpiperidin-4-yl)amino]pyrimidine-4-carboxamide
SMILESCOC(CNC(=O)c1cc(NC2CCN(C)CC2)ncn1)CN1CCc2ccccc2C1
InChIInChI=1S/C24H34N6O2/c1-29-10-8-20(9-11-29)28-23-13-22(26-17-27-23)24(31)25-14-21(32-2)16-30-12-7-18-5-3-4-6-19(18)15-30/h3-6,13,17,20-21H,7-12,14-16H2,1-2H3,(H,25,31)(H,26,27,28)
InChIKeyGSYKLJSQEVDPDV-UHFFFAOYSA-N
XLogP1.79
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 51.79
H-Bond Donors ≤ 52
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-[(1-methylpiperidin-4-yl)amino]pyrimidine-4-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-6-[(1-methylpiperidin-4-yl)amino]pyrimidine-4-carboxamide (CID 118553945) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-6-[(1-methylpiperidin-4-yl)amino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-6-[(1-methylpiperidin-4-yl)amino]pyrimidine-4-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-6-[(1-methylpiperidin-4-yl)amino]pyrimidine-4-carboxamide is COC(CNC(=O)c1cc(NC2CCN(C)CC2)ncn1)CN1CCc2ccccc2C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-6-[(1-methylpiperidin-4-yl)amino]pyrimidine-4-carboxamide?
The InChIKey is GSYKLJSQEVDPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2/c1-29-10-8-20(9-11-29)28-23-13-22(26-17-27-23)24(31)25-14-21(32-2)16-30-12-7-18-5-3-4-6-19(18)15-30/h3-6,13,17,20-21H,7-12,14-16H2,1-2H3,(H,25,31)(H,26,27,28).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-6-[(1-methylpiperidin-4-yl)amino]pyrimidine-4-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-6-[(1-methylpiperidin-4-yl)amino]pyrimidine-4-carboxamide has a molecular weight of 438.58 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 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-[(1-methylpiperidin-4-yl)amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 118553945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).