N-[2-[2-(butylamino)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N'-[(E)-2-fluoropent-1-enyl]-N'-methylmethanediamine

C18H29FN6S — CID 167244170

IUPACN-[2-[2-(butylamino)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N'-[(E)-2-fluoropent-1-enyl]-N'-methylmethanediamine
SMILESCCCCNCCc1nc2c(NCN(C)/C=C(/F)CCC)ncnc2s1
InChIInChI=1S/C18H29FN6S/c1-4-6-9-20-10-8-15-24-16-17(21-12-22-18(16)26-15)23-13-25(3)11-14(19)7-5-2/h11-12,20H,4-10,13H2,1-3H3,(H,21,22,23)/b14-11+
InChIKeyUXUIIRGKODBCRB-SDNWHVSQSA-N
MW380.54 g/mol
LogP3.93
Rot. Bonds12

About N-[2-[2-(butylamino)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N'-[(E)-2-fluoropent-1-enyl]-N'-methylmethanediamine

N-[2-[2-(butylamino)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N'-[(E)-2-fluoropent-1-enyl]-N'-methylmethanediamine (PubChem CID 167244170) has the molecular formula C18H29FN6S and a molecular weight of 380.54 g/mol. Its IUPAC name is N-[2-[2-(butylamino)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N'-[(E)-2-fluoropent-1-enyl]-N'-methylmethanediamine.

Molecular Properties

Compound NameN-[2-[2-(butylamino)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N'-[(E)-2-fluoropent-1-enyl]-N'-methylmethanediamine
PubChem CID167244170
Molecular FormulaC18H29FN6S
Molecular Weight380.54 g/mol
Exact Mass380.22
IUPAC NameN-[2-[2-(butylamino)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N'-[(E)-2-fluoropent-1-enyl]-N'-methylmethanediamine
SMILESCCCCNCCc1nc2c(NCN(C)/C=C(/F)CCC)ncnc2s1
InChIInChI=1S/C18H29FN6S/c1-4-6-9-20-10-8-15-24-16-17(21-12-22-18(16)26-15)23-13-25(3)11-14(19)7-5-2/h11-12,20H,4-10,13H2,1-3H3,(H,21,22,23)/b14-11+
InChIKeyUXUIIRGKODBCRB-SDNWHVSQSA-N
XLogP3.93
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[2-[2-(butylamino)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N'-[(E)-2-fluoropent-1-enyl]-N'-methylmethanediamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(butylamino)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N'-[(E)-2-fluoropent-1-enyl]-N'-methylmethanediamine?
The IUPAC name of N-[2-[2-(butylamino)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N'-[(E)-2-fluoropent-1-enyl]-N'-methylmethanediamine (CID 167244170) is N-[2-[2-(butylamino)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N'-[(E)-2-fluoropent-1-enyl]-N'-methylmethanediamine.
What is the SMILES notation for N-[2-[2-(butylamino)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N'-[(E)-2-fluoropent-1-enyl]-N'-methylmethanediamine?
The canonical SMILES for N-[2-[2-(butylamino)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N'-[(E)-2-fluoropent-1-enyl]-N'-methylmethanediamine is CCCCNCCc1nc2c(NCN(C)/C=C(/F)CCC)ncnc2s1.
What is the InChIKey of N-[2-[2-(butylamino)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N'-[(E)-2-fluoropent-1-enyl]-N'-methylmethanediamine?
The InChIKey is UXUIIRGKODBCRB-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H29FN6S/c1-4-6-9-20-10-8-15-24-16-17(21-12-22-18(16)26-15)23-13-25(3)11-14(19)7-5-2/h11-12,20H,4-10,13H2,1-3H3,(H,21,22,23)/b14-11+.
What are the key properties of N-[2-[2-(butylamino)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N'-[(E)-2-fluoropent-1-enyl]-N'-methylmethanediamine?
N-[2-[2-(butylamino)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N'-[(E)-2-fluoropent-1-enyl]-N'-methylmethanediamine has a molecular weight of 380.54 g/mol, XLogP of 3.93, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(butylamino)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N'-[(E)-2-fluoropent-1-enyl]-N'-methylmethanediamine is sourced from PubChem (CID 167244170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).