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

C20H25N9S — CID 135129118

IUPAC4-N-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(NC3CCN(C)CC3)c3c(ccn3-c3cnn(C)c3)n2)sn1
InChIInChI=1S/C20H25N9S/c1-13-10-17(30-26-13)24-20-23-16-6-9-29(15-11-21-28(3)12-15)18(16)19(25-20)22-14-4-7-27(2)8-5-14/h6,9-12,14H,4-5,7-8H2,1-3H3,(H2,22,23,24,25)
InChIKeyDJFNWTPJZXSWEA-UHFFFAOYSA-N
MW423.55 g/mol
LogP3.17
Rot. Bonds5

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

4-N-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 135129118) has the molecular formula C20H25N9S and a molecular weight of 423.55 g/mol. Its IUPAC name is 4-N-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID135129118
Molecular FormulaC20H25N9S
Molecular Weight423.55 g/mol
Exact Mass423.20
IUPAC Name4-N-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(NC3CCN(C)CC3)c3c(ccn3-c3cnn(C)c3)n2)sn1
InChIInChI=1S/C20H25N9S/c1-13-10-17(30-26-13)24-20-23-16-6-9-29(15-11-21-28(3)12-15)18(16)19(25-20)22-14-4-7-27(2)8-5-14/h6,9-12,14H,4-5,7-8H2,1-3H3,(H2,22,23,24,25)
InChIKeyDJFNWTPJZXSWEA-UHFFFAOYSA-N
XLogP3.17
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 135129118) is 4-N-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is Cc1cc(Nc2nc(NC3CCN(C)CC3)c3c(ccn3-c3cnn(C)c3)n2)sn1.
What is the InChIKey of 4-N-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is DJFNWTPJZXSWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N9S/c1-13-10-17(30-26-13)24-20-23-16-6-9-29(15-11-21-28(3)12-15)18(16)19(25-20)22-14-4-7-27(2)8-5-14/h6,9-12,14H,4-5,7-8H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 4-N-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
4-N-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 423.55 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 135129118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).