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

C23H32N6O2 — CID 118553879

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

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide (PubChem CID 118553879) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide
• PubChem CID: 118553879
• Molecular Formula: C23H32N6O2
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.26
• IUPAC Name: N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide
• SMILES: CC(NC(=O)c1cc(NC2CCNCC2)ncn1)C(O)CN1CCc2ccccc2C1
• InChI: InChI=1S/C23H32N6O2/c1-16(21(30)14-29-11-8-17-4-2-3-5-18(17)13-29)27-23(31)20-12-22(26-15-25-20)28-19-6-9-24-10-7-19/h2-5,12,15-16,19,21,24,30H,6-11,13-14H2,1H3,(H,27,31)(H,25,26,28)
• InChIKey: FUACXCYEPKHCHK-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 102.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide?

The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide (CID 118553879) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide.

What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide?

The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide is CC(NC(=O)c1cc(NC2CCNCC2)ncn1)C(O)CN1CCc2ccccc2C1.

What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide?

The InChIKey is FUACXCYEPKHCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-16(21(30)14-29-11-8-17-4-2-3-5-18(17)13-29)27-23(31)20-12-22(26-15-25-20)28-19-6-9-24-10-7-19/h2-5,12,15-16,19,21,24,30H,6-11,13-14H2,1H3,(H,27,31)(H,25,26,28).

What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide?

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide has a molecular weight of 424.55 g/mol, XLogP of 1.18, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 118553879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).