7-[3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

C26H35N5O4S — CID 67980322

About 7-[3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 67980322) has the molecular formula C26H35N5O4S and a molecular weight of 513.66 g/mol. Its IUPAC name is 7-[3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-[3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 67980322
• Molecular Formula: C26H35N5O4S
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.24
• IUPAC Name: 7-[3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: Nc1ncnc2c1c(-c1cccc(OC[C@@H]3CCCO3)c1)cn2C1CC(CN2CCS(O)(O)CC2)C1
• InChI: InChI=1S/C26H35N5O4S/c27-25-24-23(19-3-1-4-21(13-19)35-16-22-5-2-8-34-22)15-31(26(24)29-17-28-25)20-11-18(12-20)14-30-6-9-36(32,33)10-7-30/h1,3-4,13,15,17-18,20,22,32-33H,2,5-12,14,16H2,(H2,27,28,29)/t18?,20?,22-/m0/s1
• InChIKey: NUEWTBXNVCBKHN-ZNIKRAEXSA-N
• XLogP: 4.26
• TPSA: 118.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-[3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 67980322) is 7-[3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-[3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-[3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1cccc(OC[C@@H]3CCCO3)c1)cn2C1CC(CN2CCS(O)(O)CC2)C1.

What is the InChIKey of 7-[3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is NUEWTBXNVCBKHN-ZNIKRAEXSA-N. The full InChI is InChI=1S/C26H35N5O4S/c27-25-24-23(19-3-1-4-21(13-19)35-16-22-5-2-8-34-22)15-31(26(24)29-17-28-25)20-11-18(12-20)14-30-6-9-36(32,33)10-7-30/h1,3-4,13,15,17-18,20,22,32-33H,2,5-12,14,16H2,(H2,27,28,29)/t18?,20?,22-/m0/s1.

What are the key properties of 7-[3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

7-[3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 513.66 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]cyclobutyl]-5-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 67980322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).