N-[[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylidene-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]-N-methylmethanesulfonamide

C26H39N5O3S2 — CID 88893028

About N-[[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylidene-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]-N-methylmethanesulfonamide

N-[[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylidene-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]-N-methylmethanesulfonamide (PubChem CID 88893028) has the molecular formula C26H39N5O3S2 and a molecular weight of 533.76 g/mol. Its IUPAC name is N-[[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylidene-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylidene-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]-N-methylmethanesulfonamide
• PubChem CID: 88893028
• Molecular Formula: C26H39N5O3S2
• Molecular Weight: 533.76 g/mol
• Exact Mass: 533.25
• IUPAC Name: N-[[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylidene-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]-N-methylmethanesulfonamide
• SMILES: C=S1CCc2nc(N3CCC(CN(C)S(C)(=O)=O)(c4ccccc4)CC3)nc(N[C@@H](CO)C(C)C)c21
• InChI: InChI=1S/C26H39N5O3S2/c1-19(2)22(17-32)27-24-23-21(11-16-35(23)4)28-25(29-24)31-14-12-26(13-15-31,18-30(3)36(5,33)34)20-9-7-6-8-10-20/h6-10,19,22,32H,4,11-18H2,1-3,5H3,(H,27,28,29)/t22-,35?/m0/s1
• InChIKey: KSUHAEGYTMAFDJ-DAJKIOHCSA-N
• XLogP: 2.95
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.76
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylidene-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylidene-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]-N-methylmethanesulfonamide (CID 88893028) is N-[[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylidene-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylidene-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylidene-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]-N-methylmethanesulfonamide is C=S1CCc2nc(N3CCC(CN(C)S(C)(=O)=O)(c4ccccc4)CC3)nc(N[C@@H](CO)C(C)C)c21.

What is the InChIKey of N-[[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylidene-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]-N-methylmethanesulfonamide?

The InChIKey is KSUHAEGYTMAFDJ-DAJKIOHCSA-N. The full InChI is InChI=1S/C26H39N5O3S2/c1-19(2)22(17-32)27-24-23-21(11-16-35(23)4)28-25(29-24)31-14-12-26(13-15-31,18-30(3)36(5,33)34)20-9-7-6-8-10-20/h6-10,19,22,32H,4,11-18H2,1-3,5H3,(H,27,28,29)/t22-,35?/m0/s1.

What are the key properties of N-[[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylidene-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]-N-methylmethanesulfonamide?

N-[[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylidene-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]-N-methylmethanesulfonamide has a molecular weight of 533.76 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylidene-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 88893028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).