1-[5-[3-methyl-5-[[4-[2-(methylamino)ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol

C21H25N5O2S — CID 67248747

IUPAC1-[5-[3-methyl-5-[[4-[2-(methylamino)ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
SMILESCNCCOc1ccnc(Nc2cc(C)cc(-c3cnc(C4(O)CCC4)s3)c2)n1
InChIInChI=1S/C21H25N5O2S/c1-14-10-15(17-13-24-19(29-17)21(27)5-3-6-21)12-16(11-14)25-20-23-7-4-18(26-20)28-9-8-22-2/h4,7,10-13,22,27H,3,5-6,8-9H2,1-2H3,(H,23,25,26)
InChIKeyQPCIUECKBINGTQ-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.62
Rot. Bonds8

About 1-[5-[3-methyl-5-[[4-[2-(methylamino)ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol

1-[5-[3-methyl-5-[[4-[2-(methylamino)ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 67248747) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-[5-[3-methyl-5-[[4-[2-(methylamino)ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[5-[3-methyl-5-[[4-[2-(methylamino)ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
PubChem CID67248747
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name1-[5-[3-methyl-5-[[4-[2-(methylamino)ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
SMILESCNCCOc1ccnc(Nc2cc(C)cc(-c3cnc(C4(O)CCC4)s3)c2)n1
InChIInChI=1S/C21H25N5O2S/c1-14-10-15(17-13-24-19(29-17)21(27)5-3-6-21)12-16(11-14)25-20-23-7-4-18(26-20)28-9-8-22-2/h4,7,10-13,22,27H,3,5-6,8-9H2,1-2H3,(H,23,25,26)
InChIKeyQPCIUECKBINGTQ-UHFFFAOYSA-N
XLogP3.62
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[5-[3-methyl-5-[[4-[2-(methylamino)ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol 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 1-[5-[3-methyl-5-[[4-[2-(methylamino)ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The IUPAC name of 1-[5-[3-methyl-5-[[4-[2-(methylamino)ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 67248747) is 1-[5-[3-methyl-5-[[4-[2-(methylamino)ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol.
What is the SMILES notation for 1-[5-[3-methyl-5-[[4-[2-(methylamino)ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The canonical SMILES for 1-[5-[3-methyl-5-[[4-[2-(methylamino)ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol is CNCCOc1ccnc(Nc2cc(C)cc(-c3cnc(C4(O)CCC4)s3)c2)n1.
What is the InChIKey of 1-[5-[3-methyl-5-[[4-[2-(methylamino)ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The InChIKey is QPCIUECKBINGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-14-10-15(17-13-24-19(29-17)21(27)5-3-6-21)12-16(11-14)25-20-23-7-4-18(26-20)28-9-8-22-2/h4,7,10-13,22,27H,3,5-6,8-9H2,1-2H3,(H,23,25,26).
What are the key properties of 1-[5-[3-methyl-5-[[4-[2-(methylamino)ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
1-[5-[3-methyl-5-[[4-[2-(methylamino)ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol has a molecular weight of 411.53 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-methyl-5-[[4-[2-(methylamino)ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 67248747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).