4-[[4-[[ethyl(propan-2-yl)amino]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol

C22H31N7OS — CID 87070433

IUPAC4-[[4-[[ethyl(propan-2-yl)amino]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCCN(Cc1cc(Nc2nc3cccnc3s2)nc(NC2CCC(O)CC2)n1)C(C)C
InChIInChI=1S/C22H31N7OS/c1-4-29(14(2)3)13-16-12-19(28-22-26-18-6-5-11-23-20(18)31-22)27-21(25-16)24-15-7-9-17(30)10-8-15/h5-6,11-12,14-15,17,30H,4,7-10,13H2,1-3H3,(H2,24,25,26,27,28)
InChIKeySUOPDKHZSMCRTL-UHFFFAOYSA-N
MW441.61 g/mol
LogP4.17
Rot. Bonds8

About 4-[[4-[[ethyl(propan-2-yl)amino]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol

4-[[4-[[ethyl(propan-2-yl)amino]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 87070433) has the molecular formula C22H31N7OS and a molecular weight of 441.61 g/mol. Its IUPAC name is 4-[[4-[[ethyl(propan-2-yl)amino]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-[[ethyl(propan-2-yl)amino]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID87070433
Molecular FormulaC22H31N7OS
Molecular Weight441.61 g/mol
Exact Mass441.23
IUPAC Name4-[[4-[[ethyl(propan-2-yl)amino]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCCN(Cc1cc(Nc2nc3cccnc3s2)nc(NC2CCC(O)CC2)n1)C(C)C
InChIInChI=1S/C22H31N7OS/c1-4-29(14(2)3)13-16-12-19(28-22-26-18-6-5-11-23-20(18)31-22)27-21(25-16)24-15-7-9-17(30)10-8-15/h5-6,11-12,14-15,17,30H,4,7-10,13H2,1-3H3,(H2,24,25,26,27,28)
InChIKeySUOPDKHZSMCRTL-UHFFFAOYSA-N
XLogP4.17
TPSA99.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[4-[[ethyl(propan-2-yl)amino]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-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 4-[[4-[[ethyl(propan-2-yl)amino]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-[[ethyl(propan-2-yl)amino]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 87070433) is 4-[[4-[[ethyl(propan-2-yl)amino]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-[[ethyl(propan-2-yl)amino]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-[[ethyl(propan-2-yl)amino]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol is CCN(Cc1cc(Nc2nc3cccnc3s2)nc(NC2CCC(O)CC2)n1)C(C)C.
What is the InChIKey of 4-[[4-[[ethyl(propan-2-yl)amino]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is SUOPDKHZSMCRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7OS/c1-4-29(14(2)3)13-16-12-19(28-22-26-18-6-5-11-23-20(18)31-22)27-21(25-16)24-15-7-9-17(30)10-8-15/h5-6,11-12,14-15,17,30H,4,7-10,13H2,1-3H3,(H2,24,25,26,27,28).
What are the key properties of 4-[[4-[[ethyl(propan-2-yl)amino]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol?
4-[[4-[[ethyl(propan-2-yl)amino]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 441.61 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[ethyl(propan-2-yl)amino]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 87070433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).