[1-[[1-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]-(hydroxymethyl)amino]cyclopropyl]methanol

C24H31ClN6O3S — CID 90846888

About [1-[[1-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]-(hydroxymethyl)amino]cyclopropyl]methanol

[1-[[1-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]-(hydroxymethyl)amino]cyclopropyl]methanol (PubChem CID 90846888) has the molecular formula C24H31ClN6O3S and a molecular weight of 519.07 g/mol. Its IUPAC name is [1-[[1-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]-(hydroxymethyl)amino]cyclopropyl]methanol.

Molecular Properties

• Compound Name: [1-[[1-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]-(hydroxymethyl)amino]cyclopropyl]methanol
• PubChem CID: 90846888
• Molecular Formula: C24H31ClN6O3S
• Molecular Weight: 519.07 g/mol
• Exact Mass: 518.19
• IUPAC Name: [1-[[1-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]-(hydroxymethyl)amino]cyclopropyl]methanol
• SMILES: O=S1CCc2nc(N3CCN(c4ccc(Cl)cc4)CC3)nc(NC3(N(CO)C4(CO)CC4)CC3)c21
• InChI: InChI=1S/C24H31ClN6O3S/c25-17-1-3-18(4-2-17)29-10-12-30(13-11-29)22-26-19-5-14-35(34)20(19)21(27-22)28-24(8-9-24)31(16-33)23(15-32)6-7-23/h1-4,32-33H,5-16H2,(H,26,27,28)
• InChIKey: PPJYYCREWDBSDP-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 105.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.07
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]-(hydroxymethyl)amino]cyclopropyl]methanol?

The IUPAC name of [1-[[1-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]-(hydroxymethyl)amino]cyclopropyl]methanol (CID 90846888) is [1-[[1-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]-(hydroxymethyl)amino]cyclopropyl]methanol.

What is the SMILES notation for [1-[[1-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]-(hydroxymethyl)amino]cyclopropyl]methanol?

The canonical SMILES for [1-[[1-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]-(hydroxymethyl)amino]cyclopropyl]methanol is O=S1CCc2nc(N3CCN(c4ccc(Cl)cc4)CC3)nc(NC3(N(CO)C4(CO)CC4)CC3)c21.

What is the InChIKey of [1-[[1-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]-(hydroxymethyl)amino]cyclopropyl]methanol?

The InChIKey is PPJYYCREWDBSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6O3S/c25-17-1-3-18(4-2-17)29-10-12-30(13-11-29)22-26-19-5-14-35(34)20(19)21(27-22)28-24(8-9-24)31(16-33)23(15-32)6-7-23/h1-4,32-33H,5-16H2,(H,26,27,28).

What are the key properties of [1-[[1-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]-(hydroxymethyl)amino]cyclopropyl]methanol?

[1-[[1-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]-(hydroxymethyl)amino]cyclopropyl]methanol has a molecular weight of 519.07 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[1-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]-(hydroxymethyl)amino]cyclopropyl]methanol is sourced from PubChem (CID 90846888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).