2-N-(3-methyl-1,2-thiazol-5-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine

C21H26N8OS — CID 135129106

IUPAC2-N-(3-methyl-1,2-thiazol-5-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(NC(C)C)c3c(ccn3-c3cnn(C4CCOCC4)c3)n2)sn1
InChIInChI=1S/C21H26N8OS/c1-13(2)23-20-19-17(24-21(26-20)25-18-10-14(3)27-31-18)4-7-28(19)16-11-22-29(12-16)15-5-8-30-9-6-15/h4,7,10-13,15H,5-6,8-9H2,1-3H3,(H2,23,24,25,26)
InChIKeyWCBSFYUSIBUPJX-UHFFFAOYSA-N
MW438.56 g/mol
LogP4.30
Rot. Bonds6

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

2-N-(3-methyl-1,2-thiazol-5-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 135129106) has the molecular formula C21H26N8OS and a molecular weight of 438.56 g/mol. Its IUPAC name is 2-N-(3-methyl-1,2-thiazol-5-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-methyl-1,2-thiazol-5-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID135129106
Molecular FormulaC21H26N8OS
Molecular Weight438.56 g/mol
Exact Mass438.20
IUPAC Name2-N-(3-methyl-1,2-thiazol-5-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(NC(C)C)c3c(ccn3-c3cnn(C4CCOCC4)c3)n2)sn1
InChIInChI=1S/C21H26N8OS/c1-13(2)23-20-19-17(24-21(26-20)25-18-10-14(3)27-31-18)4-7-28(19)16-11-22-29(12-16)15-5-8-30-9-6-15/h4,7,10-13,15H,5-6,8-9H2,1-3H3,(H2,23,24,25,26)
InChIKeyWCBSFYUSIBUPJX-UHFFFAOYSA-N
XLogP4.30
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methyl-1,2-thiazol-5-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-methyl-1,2-thiazol-5-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 135129106) is 2-N-(3-methyl-1,2-thiazol-5-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-methyl-1,2-thiazol-5-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-methyl-1,2-thiazol-5-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine is Cc1cc(Nc2nc(NC(C)C)c3c(ccn3-c3cnn(C4CCOCC4)c3)n2)sn1.
What is the InChIKey of 2-N-(3-methyl-1,2-thiazol-5-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is WCBSFYUSIBUPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8OS/c1-13(2)23-20-19-17(24-21(26-20)25-18-10-14(3)27-31-18)4-7-28(19)16-11-22-29(12-16)15-5-8-30-9-6-15/h4,7,10-13,15H,5-6,8-9H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 2-N-(3-methyl-1,2-thiazol-5-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
2-N-(3-methyl-1,2-thiazol-5-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 438.56 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methyl-1,2-thiazol-5-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 135129106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).