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

C17H17N7S — CID 118334997

IUPAC4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCc1nc(CNc2nc(N)nc3ccn(Cc4ccccn4)c23)cs1
InChIInChI=1S/C17H17N7S/c1-11-21-13(10-25-11)8-20-16-15-14(22-17(18)23-16)5-7-24(15)9-12-4-2-3-6-19-12/h2-7,10H,8-9H2,1H3,(H3,18,20,22,23)
InChIKeyMGGDSHFUXKPWIY-UHFFFAOYSA-N
MW351.44 g/mol
LogP2.83
Rot. Bonds5

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

4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 118334997) has the molecular formula C17H17N7S and a molecular weight of 351.44 g/mol. Its IUPAC name is 4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID118334997
Molecular FormulaC17H17N7S
Molecular Weight351.44 g/mol
Exact Mass351.13
IUPAC Name4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCc1nc(CNc2nc(N)nc3ccn(Cc4ccccn4)c23)cs1
InChIInChI=1S/C17H17N7S/c1-11-21-13(10-25-11)8-20-16-15-14(22-17(18)23-16)5-7-24(15)9-12-4-2-3-6-19-12/h2-7,10H,8-9H2,1H3,(H3,18,20,22,23)
InChIKeyMGGDSHFUXKPWIY-UHFFFAOYSA-N
XLogP2.83
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 118334997) is 4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is Cc1nc(CNc2nc(N)nc3ccn(Cc4ccccn4)c23)cs1.
What is the InChIKey of 4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is MGGDSHFUXKPWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7S/c1-11-21-13(10-25-11)8-20-16-15-14(22-17(18)23-16)5-7-24(15)9-12-4-2-3-6-19-12/h2-7,10H,8-9H2,1H3,(H3,18,20,22,23).
What are the key properties of 4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 351.44 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 118334997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).