N-[[1-[5-[(hydroxyamino)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carboxamide

C28H34N10O3S — CID 123878389

About N-[[1-[5-[(hydroxyamino)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carboxamide

N-[[1-[5-[(hydroxyamino)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carboxamide (PubChem CID 123878389) has the molecular formula C28H34N10O3S and a molecular weight of 590.71 g/mol. Its IUPAC name is N-[[1-[5-[(hydroxyamino)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[5-[(hydroxyamino)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carboxamide
• PubChem CID: 123878389
• Molecular Formula: C28H34N10O3S
• Molecular Weight: 590.71 g/mol
• Exact Mass: 590.25
• IUPAC Name: N-[[1-[5-[(hydroxyamino)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carboxamide
• SMILES: CNc1ccc(-c2nc(N3CCOCC3)c3sc(C(=O)NCC4CCN(c5ncc(CNO)cn5)CC4)cc3n2)cn1
• InChI: InChI=1S/C28H34N10O3S/c1-29-23-3-2-20(17-30-23)25-35-21-12-22(42-24(21)26(36-25)37-8-10-41-11-9-37)27(39)31-13-18-4-6-38(7-5-18)28-32-14-19(15-33-28)16-34-40/h2-3,12,14-15,17-18,34,40H,4-11,13,16H2,1H3,(H,29,30)(H,31,39)
• InChIKey: QUIOTKNZBGAYMG-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 153.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.71
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[5-[(hydroxyamino)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carboxamide?

The IUPAC name of N-[[1-[5-[(hydroxyamino)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carboxamide (CID 123878389) is N-[[1-[5-[(hydroxyamino)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carboxamide.

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

The canonical SMILES for N-[[1-[5-[(hydroxyamino)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carboxamide is CNc1ccc(-c2nc(N3CCOCC3)c3sc(C(=O)NCC4CCN(c5ncc(CNO)cn5)CC4)cc3n2)cn1.

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

The InChIKey is QUIOTKNZBGAYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N10O3S/c1-29-23-3-2-20(17-30-23)25-35-21-12-22(42-24(21)26(36-25)37-8-10-41-11-9-37)27(39)31-13-18-4-6-38(7-5-18)28-32-14-19(15-33-28)16-34-40/h2-3,12,14-15,17-18,34,40H,4-11,13,16H2,1H3,(H,29,30)(H,31,39).

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

N-[[1-[5-[(hydroxyamino)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carboxamide has a molecular weight of 590.71 g/mol, XLogP of 2.55, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[5-[(hydroxyamino)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 123878389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).