N-hydroxy-2-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]amino]pyrimidine-5-carboxamide

C22H21N9O3S — CID 89029485

About N-hydroxy-2-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]amino]pyrimidine-5-carboxamide

N-hydroxy-2-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]amino]pyrimidine-5-carboxamide (PubChem CID 89029485) has the molecular formula C22H21N9O3S and a molecular weight of 491.54 g/mol. Its IUPAC name is N-hydroxy-2-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-2-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]amino]pyrimidine-5-carboxamide
• PubChem CID: 89029485
• Molecular Formula: C22H21N9O3S
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.15
• IUPAC Name: N-hydroxy-2-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]amino]pyrimidine-5-carboxamide
• SMILES: O=C(NO)c1cnc(NC2Cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3S2)nc1
• InChI: InChI=1S/C22H21N9O3S/c32-21(30-33)12-9-23-22(24-10-12)27-17-8-16-18(35-17)20(31-4-6-34-7-5-31)28-19(26-16)13-2-1-3-15-14(13)11-25-29-15/h1-3,9-11,17,33H,4-8H2,(H,25,29)(H,30,32)(H,23,24,27)
• InChIKey: XMTGNMPKPNAFTB-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 154.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]amino]pyrimidine-5-carboxamide?

The IUPAC name of N-hydroxy-2-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]amino]pyrimidine-5-carboxamide (CID 89029485) is N-hydroxy-2-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]amino]pyrimidine-5-carboxamide.

What is the SMILES notation for N-hydroxy-2-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]amino]pyrimidine-5-carboxamide?

The canonical SMILES for N-hydroxy-2-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]amino]pyrimidine-5-carboxamide is O=C(NO)c1cnc(NC2Cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3S2)nc1.

What is the InChIKey of N-hydroxy-2-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]amino]pyrimidine-5-carboxamide?

The InChIKey is XMTGNMPKPNAFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N9O3S/c32-21(30-33)12-9-23-22(24-10-12)27-17-8-16-18(35-17)20(31-4-6-34-7-5-31)28-19(26-16)13-2-1-3-15-14(13)11-25-29-15/h1-3,9-11,17,33H,4-8H2,(H,25,29)(H,30,32)(H,23,24,27).

What are the key properties of N-hydroxy-2-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]amino]pyrimidine-5-carboxamide?

N-hydroxy-2-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 491.54 g/mol, XLogP of 1.85, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-2-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 89029485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).