N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide

C21H25N7O2 — CID 123860416

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide (PubChem CID 123860416) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide
• PubChem CID: 123860416
• Molecular Formula: C21H25N7O2
• Molecular Weight: 407.48 g/mol
• Exact Mass: 407.21
• IUPAC Name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide
• SMILES: Cc1cc(Nc2cc(C(=O)NCC(O)CN3CCc4ccccc4C3)ncn2)n[nH]1
• InChI: InChI=1S/C21H25N7O2/c1-14-8-20(27-26-14)25-19-9-18(23-13-24-19)21(30)22-10-17(29)12-28-7-6-15-4-2-3-5-16(15)11-28/h2-5,8-9,13,17,29H,6-7,10-12H2,1H3,(H,22,30)(H2,23,24,25,26,27)
• InChIKey: JJGWIMWBSJBGKP-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 119.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.48
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide?

The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide (CID 123860416) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide.

What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide?

The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide is Cc1cc(Nc2cc(C(=O)NCC(O)CN3CCc4ccccc4C3)ncn2)n[nH]1.

What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide?

The InChIKey is JJGWIMWBSJBGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-14-8-20(27-26-14)25-19-9-18(23-13-24-19)21(30)22-10-17(29)12-28-7-6-15-4-2-3-5-16(15)11-28/h2-5,8-9,13,17,29H,6-7,10-12H2,1H3,(H,22,30)(H2,23,24,25,26,27).

What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide?

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide has a molecular weight of 407.48 g/mol, XLogP of 1.40, 7 rotatable bonds, 4 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-hydroxypropyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 123860416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).