6-[[1-[2-(cyclopropylmethoxyimino)propanoyl]-3-fluoropiperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide

C29H38FN7O4 — CID 175389098

About 6-[[1-[2-(cyclopropylmethoxyimino)propanoyl]-3-fluoropiperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide

6-[[1-[2-(cyclopropylmethoxyimino)propanoyl]-3-fluoropiperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide (PubChem CID 175389098) has the molecular formula C29H38FN7O4 and a molecular weight of 567.67 g/mol. Its IUPAC name is 6-[[1-[2-(cyclopropylmethoxyimino)propanoyl]-3-fluoropiperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[[1-[2-(cyclopropylmethoxyimino)propanoyl]-3-fluoropiperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
• PubChem CID: 175389098
• Molecular Formula: C29H38FN7O4
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.30
• IUPAC Name: 6-[[1-[2-(cyclopropylmethoxyimino)propanoyl]-3-fluoropiperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
• SMILES: CC(=NOCC1CC1)C(=O)N1CCC(Nc2cc(C(=O)NCC(O)CN3CCc4ccccc4C3)ncn2)C(F)C1
• InChI: InChI=1S/C29H38FN7O4/c1-19(35-41-17-20-6-7-20)29(40)37-11-9-25(24(30)16-37)34-27-12-26(32-18-33-27)28(39)31-13-23(38)15-36-10-8-21-4-2-3-5-22(21)14-36/h2-5,12,18,20,23-25,38H,6-11,13-17H2,1H3,(H,31,39)(H,32,33,34)
• InChIKey: VYEDSDFEDUHWRG-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 132.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	1.78
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 6-[[1-[2-(cyclopropylmethoxyimino)propanoyl]-3-fluoropiperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?

The IUPAC name of 6-[[1-[2-(cyclopropylmethoxyimino)propanoyl]-3-fluoropiperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide (CID 175389098) is 6-[[1-[2-(cyclopropylmethoxyimino)propanoyl]-3-fluoropiperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide.

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

The canonical SMILES for 6-[[1-[2-(cyclopropylmethoxyimino)propanoyl]-3-fluoropiperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide is CC(=NOCC1CC1)C(=O)N1CCC(Nc2cc(C(=O)NCC(O)CN3CCc4ccccc4C3)ncn2)C(F)C1.

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

The InChIKey is VYEDSDFEDUHWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN7O4/c1-19(35-41-17-20-6-7-20)29(40)37-11-9-25(24(30)16-37)34-27-12-26(32-18-33-27)28(39)31-13-23(38)15-36-10-8-21-4-2-3-5-22(21)14-36/h2-5,12,18,20,23-25,38H,6-11,13-17H2,1H3,(H,31,39)(H,32,33,34).

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

6-[[1-[2-(cyclopropylmethoxyimino)propanoyl]-3-fluoropiperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide has a molecular weight of 567.67 g/mol, XLogP of 1.78, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-[2-(cyclopropylmethoxyimino)propanoyl]-3-fluoropiperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 175389098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).