(2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[6-(2-ethoxyethoxy)pyridazin-3-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol

C34H51ClN10O6S2 — CID 158972091

About (2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[6-(2-ethoxyethoxy)pyridazin-3-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol

(2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[6-(2-ethoxyethoxy)pyridazin-3-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (PubChem CID 158972091) has the molecular formula C34H51ClN10O6S2 and a molecular weight of 795.43 g/mol. Its IUPAC name is (2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[6-(2-ethoxyethoxy)pyridazin-3-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

• Compound Name: (2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[6-(2-ethoxyethoxy)pyridazin-3-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
• PubChem CID: 158972091
• Molecular Formula: C34H51ClN10O6S2
• Molecular Weight: 795.43 g/mol
• Exact Mass: 794.31
• IUPAC Name: (2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[6-(2-ethoxyethoxy)pyridazin-3-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
• SMILES: CC(C)[C@H](CO)Nc1nc(Cl)nc2c1S(=O)CC2.CCOCCOc1ccc(N2CCN(c3nc4c(c(N[C@@H](CO)C(C)C)n3)S(=O)CC4)CC2)nn1
• InChI: InChI=1S/C23H35N7O4S.C11H16ClN3O2S/c1-4-33-12-13-34-20-6-5-19(27-28-20)29-8-10-30(11-9-29)23-25-17-7-14-35(32)21(17)22(26-23)24-18(15-31)16(2)3;1-6(2)8(5-16)13-10-9-7(3-4-18(9)17)14-11(12)15-10/h5-6,16,18,31H,4,7-15H2,1-3H3,(H,24,25,26);6,8,16H,3-5H2,1-2H3,(H,13,14,15)/t18-,35?;8-,18?/m00/s1
• InChIKey: JNYBUIMANMVAEW-VKKPLGTOSA-N
• XLogP: 2.32
• TPSA: 200.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.43
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[6-(2-ethoxyethoxy)pyridazin-3-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?

The IUPAC name of (2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[6-(2-ethoxyethoxy)pyridazin-3-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (CID 158972091) is (2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[6-(2-ethoxyethoxy)pyridazin-3-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol.

What is the SMILES notation for (2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[6-(2-ethoxyethoxy)pyridazin-3-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?

The canonical SMILES for (2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[6-(2-ethoxyethoxy)pyridazin-3-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is CC(C)[C@H](CO)Nc1nc(Cl)nc2c1S(=O)CC2.CCOCCOc1ccc(N2CCN(c3nc4c(c(N[C@@H](CO)C(C)C)n3)S(=O)CC4)CC2)nn1.

What is the InChIKey of (2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[6-(2-ethoxyethoxy)pyridazin-3-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?

The InChIKey is JNYBUIMANMVAEW-VKKPLGTOSA-N. The full InChI is InChI=1S/C23H35N7O4S.C11H16ClN3O2S/c1-4-33-12-13-34-20-6-5-19(27-28-20)29-8-10-30(11-9-29)23-25-17-7-14-35(32)21(17)22(26-23)24-18(15-31)16(2)3;1-6(2)8(5-16)13-10-9-7(3-4-18(9)17)14-11(12)15-10/h5-6,16,18,31H,4,7-15H2,1-3H3,(H,24,25,26);6,8,16H,3-5H2,1-2H3,(H,13,14,15)/t18-,35?;8-,18?/m00/s1.

What are the key properties of (2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[6-(2-ethoxyethoxy)pyridazin-3-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?

(2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[6-(2-ethoxyethoxy)pyridazin-3-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol has a molecular weight of 795.43 g/mol, XLogP of 2.32, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[6-(2-ethoxyethoxy)pyridazin-3-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 158972091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).