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

C16H18N8OS — CID 135129116

IUPAC2-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethanol
SMILESCc1cc(Nc2nc(NCCO)c3c(ccn3-c3cnn(C)c3)n2)sn1
InChIInChI=1S/C16H18N8OS/c1-10-7-13(26-22-10)20-16-19-12-3-5-24(11-8-18-23(2)9-11)14(12)15(21-16)17-4-6-25/h3,5,7-9,25H,4,6H2,1-2H3,(H2,17,19,20,21)
InChIKeyCQUNSWNGUDAWIS-UHFFFAOYSA-N
MW370.44 g/mol
LogP2.07
Rot. Bonds6

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

2-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethanol (PubChem CID 135129116) has the molecular formula C16H18N8OS and a molecular weight of 370.44 g/mol. Its IUPAC name is 2-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethanol
PubChem CID135129116
Molecular FormulaC16H18N8OS
Molecular Weight370.44 g/mol
Exact Mass370.13
IUPAC Name2-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethanol
SMILESCc1cc(Nc2nc(NCCO)c3c(ccn3-c3cnn(C)c3)n2)sn1
InChIInChI=1S/C16H18N8OS/c1-10-7-13(26-22-10)20-16-19-12-3-5-24(11-8-18-23(2)9-11)14(12)15(21-16)17-4-6-25/h3,5,7-9,25H,4,6H2,1-2H3,(H2,17,19,20,21)
InChIKeyCQUNSWNGUDAWIS-UHFFFAOYSA-N
XLogP2.07
TPSA105.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethanol (CID 135129116) is 2-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethanol is Cc1cc(Nc2nc(NCCO)c3c(ccn3-c3cnn(C)c3)n2)sn1.
What is the InChIKey of 2-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethanol?
The InChIKey is CQUNSWNGUDAWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8OS/c1-10-7-13(26-22-10)20-16-19-12-3-5-24(11-8-18-23(2)9-11)14(12)15(21-16)17-4-6-25/h3,5,7-9,25H,4,6H2,1-2H3,(H2,17,19,20,21).
What are the key properties of 2-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethanol?
2-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethanol has a molecular weight of 370.44 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 135129116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).