2-N-(4-aminobutyl)-6-(methoxymethyl)-4-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)pyrimidine-2,4-diamine

C16H21N7OS — CID 87160596

IUPAC2-N-(4-aminobutyl)-6-(methoxymethyl)-4-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)pyrimidine-2,4-diamine
SMILESCOCc1cc(Nc2nc3cccnc3s2)nc(NCCCCN)n1
InChIInChI=1S/C16H21N7OS/c1-24-10-11-9-13(22-15(20-11)19-7-3-2-6-17)23-16-21-12-5-4-8-18-14(12)25-16/h4-5,8-9H,2-3,6-7,10,17H2,1H3,(H2,19,20,21,22,23)
InChIKeyKESMDAVSYATTDK-UHFFFAOYSA-N
MW359.46 g/mol
LogP2.52
Rot. Bonds9

About 2-N-(4-aminobutyl)-6-(methoxymethyl)-4-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)pyrimidine-2,4-diamine

2-N-(4-aminobutyl)-6-(methoxymethyl)-4-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)pyrimidine-2,4-diamine (PubChem CID 87160596) has the molecular formula C16H21N7OS and a molecular weight of 359.46 g/mol. Its IUPAC name is 2-N-(4-aminobutyl)-6-(methoxymethyl)-4-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-aminobutyl)-6-(methoxymethyl)-4-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)pyrimidine-2,4-diamine
PubChem CID87160596
Molecular FormulaC16H21N7OS
Molecular Weight359.46 g/mol
Exact Mass359.15
IUPAC Name2-N-(4-aminobutyl)-6-(methoxymethyl)-4-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)pyrimidine-2,4-diamine
SMILESCOCc1cc(Nc2nc3cccnc3s2)nc(NCCCCN)n1
InChIInChI=1S/C16H21N7OS/c1-24-10-11-9-13(22-15(20-11)19-7-3-2-6-17)23-16-21-12-5-4-8-18-14(12)25-16/h4-5,8-9H,2-3,6-7,10,17H2,1H3,(H2,19,20,21,22,23)
InChIKeyKESMDAVSYATTDK-UHFFFAOYSA-N
XLogP2.52
TPSA110.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminobutyl)-6-(methoxymethyl)-4-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-aminobutyl)-6-(methoxymethyl)-4-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)pyrimidine-2,4-diamine (CID 87160596) is 2-N-(4-aminobutyl)-6-(methoxymethyl)-4-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-aminobutyl)-6-(methoxymethyl)-4-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-aminobutyl)-6-(methoxymethyl)-4-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)pyrimidine-2,4-diamine is COCc1cc(Nc2nc3cccnc3s2)nc(NCCCCN)n1.
What is the InChIKey of 2-N-(4-aminobutyl)-6-(methoxymethyl)-4-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)pyrimidine-2,4-diamine?
The InChIKey is KESMDAVSYATTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7OS/c1-24-10-11-9-13(22-15(20-11)19-7-3-2-6-17)23-16-21-12-5-4-8-18-14(12)25-16/h4-5,8-9H,2-3,6-7,10,17H2,1H3,(H2,19,20,21,22,23).
What are the key properties of 2-N-(4-aminobutyl)-6-(methoxymethyl)-4-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)pyrimidine-2,4-diamine?
2-N-(4-aminobutyl)-6-(methoxymethyl)-4-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)pyrimidine-2,4-diamine has a molecular weight of 359.46 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminobutyl)-6-(methoxymethyl)-4-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 87160596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).