N-hydroxy-2-[4-[[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-methylamino]methyl]piperazin-1-yl]pyrimidine-5-carboxamide

C28H31N11O3S — CID 146262861

About N-hydroxy-2-[4-[[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-methylamino]methyl]piperazin-1-yl]pyrimidine-5-carboxamide

N-hydroxy-2-[4-[[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-methylamino]methyl]piperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 146262861) has the molecular formula C28H31N11O3S and a molecular weight of 601.70 g/mol. Its IUPAC name is N-hydroxy-2-[4-[[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-methylamino]methyl]piperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-2-[4-[[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-methylamino]methyl]piperazin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 146262861
• Molecular Formula: C28H31N11O3S
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.23
• IUPAC Name: N-hydroxy-2-[4-[[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-methylamino]methyl]piperazin-1-yl]pyrimidine-5-carboxamide
• SMILES: CN(CN1CCN(c2ncc(C(=O)NO)cn2)CC1)c1cc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2s1
• InChI: InChI=1S/C28H31N11O3S/c1-36(17-37-5-7-39(8-6-37)28-29-14-18(15-30-28)27(40)35-41)23-13-22-24(43-23)26(38-9-11-42-12-10-38)33-25(32-22)19-3-2-4-21-20(19)16-31-34-21/h2-4,13-16,41H,5-12,17H2,1H3,(H,31,34)(H,35,40)
• InChIKey: HUJHBTZNSHCNOY-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 151.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[4-[[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-methylamino]methyl]piperazin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-hydroxy-2-[4-[[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-methylamino]methyl]piperazin-1-yl]pyrimidine-5-carboxamide (CID 146262861) is N-hydroxy-2-[4-[[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-methylamino]methyl]piperazin-1-yl]pyrimidine-5-carboxamide.

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

The canonical SMILES for N-hydroxy-2-[4-[[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-methylamino]methyl]piperazin-1-yl]pyrimidine-5-carboxamide is CN(CN1CCN(c2ncc(C(=O)NO)cn2)CC1)c1cc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2s1.

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

The InChIKey is HUJHBTZNSHCNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N11O3S/c1-36(17-37-5-7-39(8-6-37)28-29-14-18(15-30-28)27(40)35-41)23-13-22-24(43-23)26(38-9-11-42-12-10-38)33-25(32-22)19-3-2-4-21-20(19)16-31-34-21/h2-4,13-16,41H,5-12,17H2,1H3,(H,31,34)(H,35,40).

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

N-hydroxy-2-[4-[[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-methylamino]methyl]piperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 601.70 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-2-[4-[[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-methylamino]methyl]piperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 146262861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).