(2R)-2-[[5-bromo-2-[3-[[(6-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-methylidene-oxo-λ6-sulfanyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol

C24H32BrN5O3S — CID 143277171

About (2R)-2-[[5-bromo-2-[3-[[(6-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-methylidene-oxo-λ6-sulfanyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol

(2R)-2-[[5-bromo-2-[3-[[(6-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-methylidene-oxo-λ6-sulfanyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 143277171) has the molecular formula C24H32BrN5O3S and a molecular weight of 550.52 g/mol. Its IUPAC name is (2R)-2-[[5-bromo-2-[3-[[(6-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-methylidene-oxo-λ6-sulfanyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

• Compound Name: (2R)-2-[[5-bromo-2-[3-[[(6-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-methylidene-oxo-λ6-sulfanyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol
• PubChem CID: 143277171
• Molecular Formula: C24H32BrN5O3S
• Molecular Weight: 550.52 g/mol
• Exact Mass: 549.14
• IUPAC Name: (2R)-2-[[5-bromo-2-[3-[[(6-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-methylidene-oxo-λ6-sulfanyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol
• SMILES: C=S(=O)(NCC1=CCC(C)C=C1OC)c1cc(Nc2ncc(Br)c(N[C@H](C)CO)n2)ccc1C
• InChI: InChI=1S/C24H32BrN5O3S/c1-15-6-8-18(21(10-15)33-4)12-27-34(5,32)22-11-19(9-7-16(22)2)29-24-26-13-20(25)23(30-24)28-17(3)14-31/h7-11,13,15,17,31H,5-6,12,14H2,1-4H3,(H,27,32)(H2,26,28,29,30)/t15?,17-,34?/m1/s1
• InChIKey: ONUYZZALHOAWJA-USFDLPFOSA-N
• XLogP: 4.16
• TPSA: 108.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.52
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
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 (2R)-2-[[5-bromo-2-[3-[[(6-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-methylidene-oxo-λ6-sulfanyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol?

The IUPAC name of (2R)-2-[[5-bromo-2-[3-[[(6-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-methylidene-oxo-λ6-sulfanyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol (CID 143277171) is (2R)-2-[[5-bromo-2-[3-[[(6-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-methylidene-oxo-λ6-sulfanyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol.

What is the SMILES notation for (2R)-2-[[5-bromo-2-[3-[[(6-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-methylidene-oxo-λ6-sulfanyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol?

The canonical SMILES for (2R)-2-[[5-bromo-2-[3-[[(6-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-methylidene-oxo-λ6-sulfanyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol is C=S(=O)(NCC1=CCC(C)C=C1OC)c1cc(Nc2ncc(Br)c(N[C@H](C)CO)n2)ccc1C.

What is the InChIKey of (2R)-2-[[5-bromo-2-[3-[[(6-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-methylidene-oxo-λ6-sulfanyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol?

The InChIKey is ONUYZZALHOAWJA-USFDLPFOSA-N. The full InChI is InChI=1S/C24H32BrN5O3S/c1-15-6-8-18(21(10-15)33-4)12-27-34(5,32)22-11-19(9-7-16(22)2)29-24-26-13-20(25)23(30-24)28-17(3)14-31/h7-11,13,15,17,31H,5-6,12,14H2,1-4H3,(H,27,32)(H2,26,28,29,30)/t15?,17-,34?/m1/s1.

What are the key properties of (2R)-2-[[5-bromo-2-[3-[[(6-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-methylidene-oxo-λ6-sulfanyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol?

(2R)-2-[[5-bromo-2-[3-[[(6-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-methylidene-oxo-λ6-sulfanyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 550.52 g/mol, XLogP of 4.16, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-bromo-2-[3-[[(6-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-methylidene-oxo-λ6-sulfanyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 143277171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).