6-[[1-(2-cyclopropyl-2-hydroxyiminoacetyl)pyrrolidin-3-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide

C26H33N7O4 — CID 175380536

About 6-[[1-(2-cyclopropyl-2-hydroxyiminoacetyl)pyrrolidin-3-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide

6-[[1-(2-cyclopropyl-2-hydroxyiminoacetyl)pyrrolidin-3-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide (PubChem CID 175380536) has the molecular formula C26H33N7O4 and a molecular weight of 507.60 g/mol. Its IUPAC name is 6-[[1-(2-cyclopropyl-2-hydroxyiminoacetyl)pyrrolidin-3-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[[1-(2-cyclopropyl-2-hydroxyiminoacetyl)pyrrolidin-3-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
• PubChem CID: 175380536
• Molecular Formula: C26H33N7O4
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.26
• IUPAC Name: 6-[[1-(2-cyclopropyl-2-hydroxyiminoacetyl)pyrrolidin-3-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
• SMILES: O=C(NCC(O)CN1CCc2ccccc2C1)c1cc(NC2CCN(C(=O)C(=NO)C3CC3)C2)ncn1
• InChI: InChI=1S/C26H33N7O4/c34-21(15-32-9-7-17-3-1-2-4-19(17)13-32)12-27-25(35)22-11-23(29-16-28-22)30-20-8-10-33(14-20)26(36)24(31-37)18-5-6-18/h1-4,11,16,18,20-21,34,37H,5-10,12-15H2,(H,27,35)(H,28,29,30)
• InChIKey: QQBMNWKRIGHNFL-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 143.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-cyclopropyl-2-hydroxyiminoacetyl)pyrrolidin-3-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?

The IUPAC name of 6-[[1-(2-cyclopropyl-2-hydroxyiminoacetyl)pyrrolidin-3-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide (CID 175380536) is 6-[[1-(2-cyclopropyl-2-hydroxyiminoacetyl)pyrrolidin-3-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-cyclopropyl-2-hydroxyiminoacetyl)pyrrolidin-3-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?

The canonical SMILES for 6-[[1-(2-cyclopropyl-2-hydroxyiminoacetyl)pyrrolidin-3-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide is O=C(NCC(O)CN1CCc2ccccc2C1)c1cc(NC2CCN(C(=O)C(=NO)C3CC3)C2)ncn1.

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

The InChIKey is QQBMNWKRIGHNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O4/c34-21(15-32-9-7-17-3-1-2-4-19(17)13-32)12-27-25(35)22-11-23(29-16-28-22)30-20-8-10-33(14-20)26(36)24(31-37)18-5-6-18/h1-4,11,16,18,20-21,34,37H,5-10,12-15H2,(H,27,35)(H,28,29,30).

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

6-[[1-(2-cyclopropyl-2-hydroxyiminoacetyl)pyrrolidin-3-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide has a molecular weight of 507.60 g/mol, XLogP of 0.88, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-(2-cyclopropyl-2-hydroxyiminoacetyl)pyrrolidin-3-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 175380536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).