5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine

C19H22N8OS — CID 135129117

IUPAC5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(NC3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)sn1
InChIInChI=1S/C19H22N8OS/c1-12-9-16(29-25-12)23-19-22-15-3-6-27(14-10-20-26(2)11-14)17(15)18(24-19)21-13-4-7-28-8-5-13/h3,6,9-11,13H,4-5,7-8H2,1-2H3,(H2,21,22,23,24)
InChIKeyFXHCVAXDAUJRFW-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.25
Rot. Bonds5

About 5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine

5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 135129117) has the molecular formula C19H22N8OS and a molecular weight of 410.51 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID135129117
Molecular FormulaC19H22N8OS
Molecular Weight410.51 g/mol
Exact Mass410.16
IUPAC Name5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(NC3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)sn1
InChIInChI=1S/C19H22N8OS/c1-12-9-16(29-25-12)23-19-22-15-3-6-27(14-10-20-26(2)11-14)17(15)18(24-19)21-13-4-7-28-8-5-13/h3,6,9-11,13H,4-5,7-8H2,1-2H3,(H2,21,22,23,24)
InChIKeyFXHCVAXDAUJRFW-UHFFFAOYSA-N
XLogP3.25
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 135129117) is 5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is Cc1cc(Nc2nc(NC3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)sn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is FXHCVAXDAUJRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8OS/c1-12-9-16(29-25-12)23-19-22-15-3-6-27(14-10-20-26(2)11-14)17(15)18(24-19)21-13-4-7-28-8-5-13/h3,6,9-11,13H,4-5,7-8H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 410.51 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 135129117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).