(2R)-2-[[2-[4-(1,3-benzoxazol-2-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

C33H44ClN9O5S2 — CID 158862572

About (2R)-2-[[2-[4-(1,3-benzoxazol-2-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-(1,3-benzoxazol-2-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 (PubChem CID 158862572) has the molecular formula C33H44ClN9O5S2 and a molecular weight of 746.36 g/mol. Its IUPAC name is (2R)-2-[[2-[4-(1,3-benzoxazol-2-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.

Molecular Properties

• Compound Name: (2R)-2-[[2-[4-(1,3-benzoxazol-2-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
• PubChem CID: 158862572
• Molecular Formula: C33H44ClN9O5S2
• Molecular Weight: 746.36 g/mol
• Exact Mass: 745.26
• IUPAC Name: (2R)-2-[[2-[4-(1,3-benzoxazol-2-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
• SMILES: CC(C)[C@H](CO)Nc1nc(Cl)nc2c1S(=O)CC2.CC(C)[C@H](CO)Nc1nc(N2CCN(c3nc4ccccc4o3)CC2)nc2c1S(=O)CC2
• InChI: InChI=1S/C22H28N6O3S.C11H16ClN3O2S/c1-14(2)17(13-29)23-20-19-16(7-12-32(19)30)24-21(26-20)27-8-10-28(11-9-27)22-25-15-5-3-4-6-18(15)31-22;1-6(2)8(5-16)13-10-9-7(3-4-18(9)17)14-11(12)15-10/h3-6,14,17,29H,7-13H2,1-2H3,(H,23,24,26);6,8,16H,3-5H2,1-2H3,(H,13,14,15)/t17-,32?;8-,18?/m00/s1
• InChIKey: JAVFVHBDVYORBU-QNXMQQAXSA-N
• XLogP: 3.26
• TPSA: 182.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.36
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-(1,3-benzoxazol-2-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?

The IUPAC name of (2R)-2-[[2-[4-(1,3-benzoxazol-2-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 (CID 158862572) is (2R)-2-[[2-[4-(1,3-benzoxazol-2-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.

What is the SMILES notation for (2R)-2-[[2-[4-(1,3-benzoxazol-2-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?

The canonical SMILES for (2R)-2-[[2-[4-(1,3-benzoxazol-2-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 is CC(C)[C@H](CO)Nc1nc(Cl)nc2c1S(=O)CC2.CC(C)[C@H](CO)Nc1nc(N2CCN(c3nc4ccccc4o3)CC2)nc2c1S(=O)CC2.

What is the InChIKey of (2R)-2-[[2-[4-(1,3-benzoxazol-2-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?

The InChIKey is JAVFVHBDVYORBU-QNXMQQAXSA-N. The full InChI is InChI=1S/C22H28N6O3S.C11H16ClN3O2S/c1-14(2)17(13-29)23-20-19-16(7-12-32(19)30)24-21(26-20)27-8-10-28(11-9-27)22-25-15-5-3-4-6-18(15)31-22;1-6(2)8(5-16)13-10-9-7(3-4-18(9)17)14-11(12)15-10/h3-6,14,17,29H,7-13H2,1-2H3,(H,23,24,26);6,8,16H,3-5H2,1-2H3,(H,13,14,15)/t17-,32?;8-,18?/m00/s1.

What are the key properties of (2R)-2-[[2-[4-(1,3-benzoxazol-2-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-(1,3-benzoxazol-2-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 has a molecular weight of 746.36 g/mol, XLogP of 3.26, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[4-(1,3-benzoxazol-2-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 is sourced from PubChem (CID 158862572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).