1-[4-amino-6-bromo-5-[4-(thiolan-1-ylideneamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol

C20H24BrN5OS — CID 177249276

IUPAC1-[4-amino-6-bromo-5-[4-(thiolan-1-ylideneamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1c(Br)c(-c2ccc(N=S3CCCC3)cc2)c2c(N)ncnc21
InChIInChI=1S/C20H24BrN5OS/c1-20(2,27)11-26-17(21)15(16-18(22)23-12-24-19(16)26)13-5-7-14(8-6-13)25-28-9-3-4-10-28/h5-8,12,27H,3-4,9-11H2,1-2H3,(H2,22,23,24)
InChIKeyOAPOPVJHFGAISU-UHFFFAOYSA-N
MW462.42 g/mol
LogP4.44
Rot. Bonds4

About 1-[4-amino-6-bromo-5-[4-(thiolan-1-ylideneamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol

1-[4-amino-6-bromo-5-[4-(thiolan-1-ylideneamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol (PubChem CID 177249276) has the molecular formula C20H24BrN5OS and a molecular weight of 462.42 g/mol. Its IUPAC name is 1-[4-amino-6-bromo-5-[4-(thiolan-1-ylideneamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-amino-6-bromo-5-[4-(thiolan-1-ylideneamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol
PubChem CID177249276
Molecular FormulaC20H24BrN5OS
Molecular Weight462.42 g/mol
Exact Mass461.09
IUPAC Name1-[4-amino-6-bromo-5-[4-(thiolan-1-ylideneamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1c(Br)c(-c2ccc(N=S3CCCC3)cc2)c2c(N)ncnc21
InChIInChI=1S/C20H24BrN5OS/c1-20(2,27)11-26-17(21)15(16-18(22)23-12-24-19(16)26)13-5-7-14(8-6-13)25-28-9-3-4-10-28/h5-8,12,27H,3-4,9-11H2,1-2H3,(H2,22,23,24)
InChIKeyOAPOPVJHFGAISU-UHFFFAOYSA-N
XLogP4.44
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-6-bromo-5-[4-(thiolan-1-ylideneamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-amino-6-bromo-5-[4-(thiolan-1-ylideneamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol (CID 177249276) is 1-[4-amino-6-bromo-5-[4-(thiolan-1-ylideneamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-amino-6-bromo-5-[4-(thiolan-1-ylideneamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-amino-6-bromo-5-[4-(thiolan-1-ylideneamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol is CC(C)(O)Cn1c(Br)c(-c2ccc(N=S3CCCC3)cc2)c2c(N)ncnc21.
What is the InChIKey of 1-[4-amino-6-bromo-5-[4-(thiolan-1-ylideneamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol?
The InChIKey is OAPOPVJHFGAISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5OS/c1-20(2,27)11-26-17(21)15(16-18(22)23-12-24-19(16)26)13-5-7-14(8-6-13)25-28-9-3-4-10-28/h5-8,12,27H,3-4,9-11H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[4-amino-6-bromo-5-[4-(thiolan-1-ylideneamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol?
1-[4-amino-6-bromo-5-[4-(thiolan-1-ylideneamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol has a molecular weight of 462.42 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-6-bromo-5-[4-(thiolan-1-ylideneamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 177249276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).