4-[[4-[(3,3-difluoroazetidin-1-yl)methyl]-6-(thieno[2,3-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol

C21H24F2N6OS — CID 91556660

IUPAC4-[[4-[(3,3-difluoroazetidin-1-yl)methyl]-6-(thieno[2,3-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(CN3CC(F)(F)C3)cc(Nc3cc4cccnc4s3)n2)CC1
InChIInChI=1S/C21H24F2N6OS/c22-21(23)11-29(12-21)10-15-9-17(27-18-8-13-2-1-7-24-19(13)31-18)28-20(26-15)25-14-3-5-16(30)6-4-14/h1-2,7-9,14,16,30H,3-6,10-12H2,(H2,25,26,27,28)
InChIKeyJVWNXCQUQFSCKT-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.00
Rot. Bonds6

About 4-[[4-[(3,3-difluoroazetidin-1-yl)methyl]-6-(thieno[2,3-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol

4-[[4-[(3,3-difluoroazetidin-1-yl)methyl]-6-(thieno[2,3-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 91556660) has the molecular formula C21H24F2N6OS and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-[[4-[(3,3-difluoroazetidin-1-yl)methyl]-6-(thieno[2,3-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-[(3,3-difluoroazetidin-1-yl)methyl]-6-(thieno[2,3-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID91556660
Molecular FormulaC21H24F2N6OS
Molecular Weight446.53 g/mol
Exact Mass446.17
IUPAC Name4-[[4-[(3,3-difluoroazetidin-1-yl)methyl]-6-(thieno[2,3-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(CN3CC(F)(F)C3)cc(Nc3cc4cccnc4s3)n2)CC1
InChIInChI=1S/C21H24F2N6OS/c22-21(23)11-29(12-21)10-15-9-17(27-18-8-13-2-1-7-24-19(13)31-18)28-20(26-15)25-14-3-5-16(30)6-4-14/h1-2,7-9,14,16,30H,3-6,10-12H2,(H2,25,26,27,28)
InChIKeyJVWNXCQUQFSCKT-UHFFFAOYSA-N
XLogP4.00
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[(3,3-difluoroazetidin-1-yl)methyl]-6-(thieno[2,3-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

4-[[4-Benzyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 46913758
CID 141760869
CID 141760869
4-[[4-[(5-Benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 72705470
N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 155520780
4-[(6-Methyl-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol
CID 17469469
4-[[2-(Pyridin-4-ylamino)thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 135128197
2-[[5-(4-Fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol
CID 11200286
2-(Pyridin-2-yl)4-(4-fluorobenzylamino)-6-ethyl-thieno-[2,3-d]-pyrimidine
CID 18459992
2-(Pyrazin-2-y)-4-benzylamino-6-trifluoromethyl-thieno-[2,3-d]-pyrimidine
CID 18459994
2-(Pyrazin-2-yl)-4-phenethylamino-6-trifluoromethyl-thieno-[2,3-d]-pyrimidine
CID 18460097
2-(Pyridin-2-yl)-4-(4-fluorobenzylamino)-6-trifluoromethyl-thieno-[2,3-d]-pyrimidine
CID 18460245
2-(Pyridin-2-yl)-4-phenethylamino-6-trifluoromethyl-thieno-[2,3-d]-pyrimidine
CID 18460512

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3,3-difluoroazetidin-1-yl)methyl]-6-(thieno[2,3-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-[(3,3-difluoroazetidin-1-yl)methyl]-6-(thieno[2,3-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 91556660) is 4-[[4-[(3,3-difluoroazetidin-1-yl)methyl]-6-(thieno[2,3-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-[(3,3-difluoroazetidin-1-yl)methyl]-6-(thieno[2,3-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-[(3,3-difluoroazetidin-1-yl)methyl]-6-(thieno[2,3-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(CN3CC(F)(F)C3)cc(Nc3cc4cccnc4s3)n2)CC1.
What is the InChIKey of 4-[[4-[(3,3-difluoroazetidin-1-yl)methyl]-6-(thieno[2,3-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is JVWNXCQUQFSCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6OS/c22-21(23)11-29(12-21)10-15-9-17(27-18-8-13-2-1-7-24-19(13)31-18)28-20(26-15)25-14-3-5-16(30)6-4-14/h1-2,7-9,14,16,30H,3-6,10-12H2,(H2,25,26,27,28).
What are the key properties of 4-[[4-[(3,3-difluoroazetidin-1-yl)methyl]-6-(thieno[2,3-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol?
4-[[4-[(3,3-difluoroazetidin-1-yl)methyl]-6-(thieno[2,3-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 446.53 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3,3-difluoroazetidin-1-yl)methyl]-6-(thieno[2,3-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 91556660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).