(3S,4S)-4-[[[3-cyclobutyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-ol

C43H48F2N10O4 — CID 155121444

IUPAC(3S,4S)-4-[[[3-cyclobutyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-ol
SMILESO[C@@H]1COCC[C@H]1CNc1cc(Nc2cc(F)cc(O[C@@H]3COCC[C@H]3CNc3cc(Nc4cccc(F)c4)n4ncc(C5CC5)c4n3)c2)n2ncc(C3CCC3)c2n1
InChIInChI=1S/C43H48F2N10O4/c44-29-5-2-6-31(13-29)50-40-17-39(53-43-35(26-7-8-26)22-49-54(40)43)47-20-28-10-12-58-24-37(28)59-33-15-30(45)14-32(16-33)51-41-18-38(46-19-27-9-11-57-23-36(27)56)52-42-34(21-48-55(41)42)25-3-1-4-25/h2,5-6,13-18,21-22,25-28,36-37,50-51,56H,1,3-4,7-12,19-20,23-24H2,(H,46,52)(H,47,53)/t27-,28-,36+,37+/m0/s1
InChIKeyQEKMADHOYSACAT-AANUVZKJSA-N
MW806.92 g/mol
LogP7.39
Rot. Bonds14

About (3S,4S)-4-[[[3-cyclobutyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-ol

(3S,4S)-4-[[[3-cyclobutyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-ol (PubChem CID 155121444) has the molecular formula C43H48F2N10O4 and a molecular weight of 806.92 g/mol. Its IUPAC name is (3S,4S)-4-[[[3-cyclobutyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[[[3-cyclobutyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-ol
PubChem CID155121444
Molecular FormulaC43H48F2N10O4
Molecular Weight806.92 g/mol
Exact Mass806.38
IUPAC Name(3S,4S)-4-[[[3-cyclobutyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-ol
SMILESO[C@@H]1COCC[C@H]1CNc1cc(Nc2cc(F)cc(O[C@@H]3COCC[C@H]3CNc3cc(Nc4cccc(F)c4)n4ncc(C5CC5)c4n3)c2)n2ncc(C3CCC3)c2n1
InChIInChI=1S/C43H48F2N10O4/c44-29-5-2-6-31(13-29)50-40-17-39(53-43-35(26-7-8-26)22-49-54(40)43)47-20-28-10-12-58-24-37(28)59-33-15-30(45)14-32(16-33)51-41-18-38(46-19-27-9-11-57-23-36(27)56)52-42-34(21-48-55(41)42)25-3-1-4-25/h2,5-6,13-18,21-22,25-28,36-37,50-51,56H,1,3-4,7-12,19-20,23-24H2,(H,46,52)(H,47,53)/t27-,28-,36+,37+/m0/s1
InChIKeyQEKMADHOYSACAT-AANUVZKJSA-N
XLogP7.39
TPSA156.42 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.92
LogP ≤ 57.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze (3S,4S)-4-[[[3-cyclobutyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-ol with MolForge

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

Launch Full Analysis

Related Compounds

3-cyclopropyl-7-N-(3-fluorophenyl)-5-N-[[(3S)-piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 155104155
3-cyclobutyl-7-N-(3-fluorophenyl)-5-N-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 155693877
3-[[3-cyclopropyl-5-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile
CID 155104333
3-cyclobutyl-7-N-(3-fluoro-5-methylphenyl)-5-N-[[(3S)-piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 155104200
3-[[3-cyclopropyl-5-[(1-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzonitrile
CID 155104170
[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl] hypofluorite;piperidine
CID 177341055
3-[[3-cyclopropyl-5-[(3-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methylbenzonitrile
CID 155104291
3-cyclobutyl-N-(3-fluoro-5-methylphenyl)-5-piperidin-3-yloxypyrazolo[1,5-a]pyrimidin-7-amine
CID 155104215
3-cyclopropyl-7-N-(3-fluorophenyl)-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-c]pyrimidine-5,7-diamine
CID 164763988
3-cyclopropyl-7-N-(3-fluorophenyl)-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-c]pyrimidine-5,7-diamine;hydrochloride
CID 164763987
3-cyclobutyl-7-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-N-piperidin-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 155121780
7-N-[(3-chlorophenyl)methyl]-3-cyclopropyl-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;hydrochloride
CID 155104186

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[[3-cyclobutyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-ol?
The IUPAC name of (3S,4S)-4-[[[3-cyclobutyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-ol (CID 155121444) is (3S,4S)-4-[[[3-cyclobutyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-ol.
What is the SMILES notation for (3S,4S)-4-[[[3-cyclobutyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-ol?
The canonical SMILES for (3S,4S)-4-[[[3-cyclobutyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-ol is O[C@@H]1COCC[C@H]1CNc1cc(Nc2cc(F)cc(O[C@@H]3COCC[C@H]3CNc3cc(Nc4cccc(F)c4)n4ncc(C5CC5)c4n3)c2)n2ncc(C3CCC3)c2n1.
What is the InChIKey of (3S,4S)-4-[[[3-cyclobutyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-ol?
The InChIKey is QEKMADHOYSACAT-AANUVZKJSA-N. The full InChI is InChI=1S/C43H48F2N10O4/c44-29-5-2-6-31(13-29)50-40-17-39(53-43-35(26-7-8-26)22-49-54(40)43)47-20-28-10-12-58-24-37(28)59-33-15-30(45)14-32(16-33)51-41-18-38(46-19-27-9-11-57-23-36(27)56)52-42-34(21-48-55(41)42)25-3-1-4-25/h2,5-6,13-18,21-22,25-28,36-37,50-51,56H,1,3-4,7-12,19-20,23-24H2,(H,46,52)(H,47,53)/t27-,28-,36+,37+/m0/s1.
What are the key properties of (3S,4S)-4-[[[3-cyclobutyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-ol?
(3S,4S)-4-[[[3-cyclobutyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-ol has a molecular weight of 806.92 g/mol, XLogP of 7.39, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[[3-cyclobutyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]oxan-3-ol is sourced from PubChem (CID 155121444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).