(2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol

C34H46ClN9O5S2 — CID 159744348

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-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-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-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (PubChem CID 159744348) has the molecular formula C34H46ClN9O5S2 and a molecular weight of 760.39 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-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-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-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
• PubChem CID: 159744348
• Molecular Formula: C34H46ClN9O5S2
• Molecular Weight: 760.39 g/mol
• Exact Mass: 759.28
• 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-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-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.CC(C)[C@H](CO)Nc1nc(N2CCC(c3cc(-c4ccco4)n[nH]3)CC2)nc2c1S(=O)CC2
• InChI: InChI=1S/C23H30N6O3S.C11H16ClN3O2S/c1-14(2)19(13-30)24-22-21-16(7-11-33(21)31)25-23(26-22)29-8-5-15(6-9-29)17-12-18(28-27-17)20-4-3-10-32-20;1-6(2)8(5-16)13-10-9-7(3-4-18(9)17)14-11(12)15-10/h3-4,10,12,14-15,19,30H,5-9,11,13H2,1-2H3,(H,27,28)(H,24,25,26);6,8,16H,3-5H2,1-2H3,(H,13,14,15)/t19-,33?;8-,18?/m00/s1
• InChIKey: NCVWUYVGDOLGNO-SMCPUQMWSA-N
• XLogP: 4.16
• TPSA: 195.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.39
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-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-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (CID 159744348) 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-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-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-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-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-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-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.CC(C)[C@H](CO)Nc1nc(N2CCC(c3cc(-c4ccco4)n[nH]3)CC2)nc2c1S(=O)CC2.

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-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?

The InChIKey is NCVWUYVGDOLGNO-SMCPUQMWSA-N. The full InChI is InChI=1S/C23H30N6O3S.C11H16ClN3O2S/c1-14(2)19(13-30)24-22-21-16(7-11-33(21)31)25-23(26-22)29-8-5-15(6-9-29)17-12-18(28-27-17)20-4-3-10-32-20;1-6(2)8(5-16)13-10-9-7(3-4-18(9)17)14-11(12)15-10/h3-4,10,12,14-15,19,30H,5-9,11,13H2,1-2H3,(H,27,28)(H,24,25,26);6,8,16H,3-5H2,1-2H3,(H,13,14,15)/t19-,33?;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-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-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-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol has a molecular weight of 760.39 g/mol, XLogP of 4.16, 11 rotatable bonds, 5 hydrogen bond donors, and 13 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-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 159744348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).