[1-[[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;[1-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]methanol

C32H37ClN8O5S2 — CID 158464991

About [1-[[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;[1-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]methanol

[1-[[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;[1-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]methanol (PubChem CID 158464991) has the molecular formula C32H37ClN8O5S2 and a molecular weight of 713.29 g/mol. Its IUPAC name is [1-[[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;[1-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]methanol.

Molecular Properties

• Compound Name: [1-[[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;[1-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]methanol
• PubChem CID: 158464991
• Molecular Formula: C32H37ClN8O5S2
• Molecular Weight: 713.29 g/mol
• Exact Mass: 712.20
• IUPAC Name: [1-[[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;[1-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]methanol
• SMILES: O=S1CCc2nc(Cl)nc(NC3(CO)CC3)c21.O=S1CCc2nc(N3CCC(c4nc5ccccc5o4)CC3)nc(NC3(CO)CC3)c21
• InChI: InChI=1S/C22H25N5O3S.C10H12ClN3O2S/c28-13-22(8-9-22)26-19-18-16(7-12-31(18)29)24-21(25-19)27-10-5-14(6-11-27)20-23-15-3-1-2-4-17(15)30-20;11-9-12-6-1-4-17(16)7(6)8(13-9)14-10(5-15)2-3-10/h1-4,14,28H,5-13H2,(H,24,25,26);15H,1-5H2,(H,12,13,14)
• InChIKey: HFQKKOPRQWERLB-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 179.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.29
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of [1-[[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;[1-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]methanol (CID 158464991) is [1-[[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;[1-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]methanol.

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

The canonical SMILES for [1-[[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;[1-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]methanol is O=S1CCc2nc(Cl)nc(NC3(CO)CC3)c21.O=S1CCc2nc(N3CCC(c4nc5ccccc5o4)CC3)nc(NC3(CO)CC3)c21.

What is the InChIKey of [1-[[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;[1-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]methanol?

The InChIKey is HFQKKOPRQWERLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S.C10H12ClN3O2S/c28-13-22(8-9-22)26-19-18-16(7-12-31(18)29)24-21(25-19)27-10-5-14(6-11-27)20-23-15-3-1-2-4-17(15)30-20;11-9-12-6-1-4-17(16)7(6)8(13-9)14-10(5-15)2-3-10/h1-4,14,28H,5-13H2,(H,24,25,26);15H,1-5H2,(H,12,13,14).

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

[1-[[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;[1-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]methanol has a molecular weight of 713.29 g/mol, XLogP of 3.33, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;[1-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]methanol is sourced from PubChem (CID 158464991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).