4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-1-ol

C18H22N8OS — CID 135129205

IUPAC4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-1-ol
SMILESCc1cc(Nc2nc(NCCCCO)c3c(ccn3-c3cnn(C)c3)n2)sn1
InChIInChI=1S/C18H22N8OS/c1-12-9-15(28-24-12)22-18-21-14-5-7-26(13-10-20-25(2)11-13)16(14)17(23-18)19-6-3-4-8-27/h5,7,9-11,27H,3-4,6,8H2,1-2H3,(H2,19,21,22,23)
InChIKeyADNLOIOLZNYXPY-UHFFFAOYSA-N
MW398.50 g/mol
LogP2.85
Rot. Bonds8

About 4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-1-ol

4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-1-ol (PubChem CID 135129205) has the molecular formula C18H22N8OS and a molecular weight of 398.50 g/mol. Its IUPAC name is 4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-1-ol
PubChem CID135129205
Molecular FormulaC18H22N8OS
Molecular Weight398.50 g/mol
Exact Mass398.16
IUPAC Name4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-1-ol
SMILESCc1cc(Nc2nc(NCCCCO)c3c(ccn3-c3cnn(C)c3)n2)sn1
InChIInChI=1S/C18H22N8OS/c1-12-9-15(28-24-12)22-18-21-14-5-7-26(13-10-20-25(2)11-13)16(14)17(23-18)19-6-3-4-8-27/h5,7,9-11,27H,3-4,6,8H2,1-2H3,(H2,19,21,22,23)
InChIKeyADNLOIOLZNYXPY-UHFFFAOYSA-N
XLogP2.85
TPSA105.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-1-ol?
The IUPAC name of 4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-1-ol (CID 135129205) is 4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-1-ol.
What is the SMILES notation for 4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-1-ol?
The canonical SMILES for 4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-1-ol is Cc1cc(Nc2nc(NCCCCO)c3c(ccn3-c3cnn(C)c3)n2)sn1.
What is the InChIKey of 4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-1-ol?
The InChIKey is ADNLOIOLZNYXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8OS/c1-12-9-15(28-24-12)22-18-21-14-5-7-26(13-10-20-25(2)11-13)16(14)17(23-18)19-6-3-4-8-27/h5,7,9-11,27H,3-4,6,8H2,1-2H3,(H2,19,21,22,23).
What are the key properties of 4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-1-ol?
4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-1-ol has a molecular weight of 398.50 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 135129205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).