N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[3-fluoro-1-[(2E)-2-methoxyiminopropanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide

C26H34FN7O4 — CID 174045788

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[3-fluoro-1-[(2E)-2-methoxyiminopropanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[3-fluoro-1-[(2E)-2-methoxyiminopropanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide (PubChem CID 174045788) has the molecular formula C26H34FN7O4 and a molecular weight of 527.60 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[3-fluoro-1-[(2E)-2-methoxyiminopropanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[3-fluoro-1-[(2E)-2-methoxyiminopropanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide
• PubChem CID: 174045788
• Molecular Formula: C26H34FN7O4
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.27
• IUPAC Name: N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[3-fluoro-1-[(2E)-2-methoxyiminopropanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide
• SMILES: CO/N=C(\C)C(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C(F)C1
• InChI: InChI=1S/C26H34FN7O4/c1-17(32-38-2)26(37)34-10-8-22(21(27)15-34)31-24-11-23(29-16-30-24)25(36)28-12-20(35)14-33-9-7-18-5-3-4-6-19(18)13-33/h3-6,11,16,20-22,35H,7-10,12-15H2,1-2H3,(H,28,36)(H,29,30,31)/b32-17+/t20-,21?,22?/m0/s1
• InChIKey: BLXXULXAWVLDKL-IWEGWOJHSA-N
• XLogP: 1.00
• TPSA: 132.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[3-fluoro-1-[(2E)-2-methoxyiminopropanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide?

The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[3-fluoro-1-[(2E)-2-methoxyiminopropanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide (CID 174045788) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[3-fluoro-1-[(2E)-2-methoxyiminopropanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide.

What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[3-fluoro-1-[(2E)-2-methoxyiminopropanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide?

The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[3-fluoro-1-[(2E)-2-methoxyiminopropanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide is CO/N=C(\C)C(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C(F)C1.

What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[3-fluoro-1-[(2E)-2-methoxyiminopropanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide?

The InChIKey is BLXXULXAWVLDKL-IWEGWOJHSA-N. The full InChI is InChI=1S/C26H34FN7O4/c1-17(32-38-2)26(37)34-10-8-22(21(27)15-34)31-24-11-23(29-16-30-24)25(36)28-12-20(35)14-33-9-7-18-5-3-4-6-19(18)13-33/h3-6,11,16,20-22,35H,7-10,12-15H2,1-2H3,(H,28,36)(H,29,30,31)/b32-17+/t20-,21?,22?/m0/s1.

What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[3-fluoro-1-[(2E)-2-methoxyiminopropanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide?

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[3-fluoro-1-[(2E)-2-methoxyiminopropanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide has a molecular weight of 527.60 g/mol, XLogP of 1.00, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[3-fluoro-1-[(2E)-2-methoxyiminopropanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 174045788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).