3-chloro-5-[4-[2-[(4-fluorocyclohexyl)amino]pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol

C23H26ClFN6O — CID 143539189

IUPAC3-chloro-5-[4-[2-[(4-fluorocyclohexyl)amino]pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol
SMILESOc1cc(Cl)cc(-c2nn([C@H]3CCNC3)cc2-c2ccnc(NC3CCC(F)CC3)n2)c1
InChIInChI=1S/C23H26ClFN6O/c24-15-9-14(10-19(32)11-15)22-20(13-31(30-22)18-5-7-26-12-18)21-6-8-27-23(29-21)28-17-3-1-16(25)2-4-17/h6,8-11,13,16-18,26,32H,1-5,7,12H2,(H,27,28,29)/t16?,17?,18-/m0/s1
InChIKeyKAUHRMPZMKJLDR-ABHNRTSZSA-N
MW456.95 g/mol
LogP4.59
Rot. Bonds5

About 3-chloro-5-[4-[2-[(4-fluorocyclohexyl)amino]pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol

3-chloro-5-[4-[2-[(4-fluorocyclohexyl)amino]pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol (PubChem CID 143539189) has the molecular formula C23H26ClFN6O and a molecular weight of 456.95 g/mol. Its IUPAC name is 3-chloro-5-[4-[2-[(4-fluorocyclohexyl)amino]pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol.

Molecular Properties

Compound Name3-chloro-5-[4-[2-[(4-fluorocyclohexyl)amino]pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol
PubChem CID143539189
Molecular FormulaC23H26ClFN6O
Molecular Weight456.95 g/mol
Exact Mass456.18
IUPAC Name3-chloro-5-[4-[2-[(4-fluorocyclohexyl)amino]pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol
SMILESOc1cc(Cl)cc(-c2nn([C@H]3CCNC3)cc2-c2ccnc(NC3CCC(F)CC3)n2)c1
InChIInChI=1S/C23H26ClFN6O/c24-15-9-14(10-19(32)11-15)22-20(13-31(30-22)18-5-7-26-12-18)21-6-8-27-23(29-21)28-17-3-1-16(25)2-4-17/h6,8-11,13,16-18,26,32H,1-5,7,12H2,(H,27,28,29)/t16?,17?,18-/m0/s1
InChIKeyKAUHRMPZMKJLDR-ABHNRTSZSA-N
XLogP4.59
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-chloro-5-[4-[2-[(4-fluorocyclohexyl)amino]pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol 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 3-chloro-5-[4-[2-[(4-fluorocyclohexyl)amino]pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol?
The IUPAC name of 3-chloro-5-[4-[2-[(4-fluorocyclohexyl)amino]pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol (CID 143539189) is 3-chloro-5-[4-[2-[(4-fluorocyclohexyl)amino]pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol.
What is the SMILES notation for 3-chloro-5-[4-[2-[(4-fluorocyclohexyl)amino]pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol?
The canonical SMILES for 3-chloro-5-[4-[2-[(4-fluorocyclohexyl)amino]pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol is Oc1cc(Cl)cc(-c2nn([C@H]3CCNC3)cc2-c2ccnc(NC3CCC(F)CC3)n2)c1.
What is the InChIKey of 3-chloro-5-[4-[2-[(4-fluorocyclohexyl)amino]pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol?
The InChIKey is KAUHRMPZMKJLDR-ABHNRTSZSA-N. The full InChI is InChI=1S/C23H26ClFN6O/c24-15-9-14(10-19(32)11-15)22-20(13-31(30-22)18-5-7-26-12-18)21-6-8-27-23(29-21)28-17-3-1-16(25)2-4-17/h6,8-11,13,16-18,26,32H,1-5,7,12H2,(H,27,28,29)/t16?,17?,18-/m0/s1.
What are the key properties of 3-chloro-5-[4-[2-[(4-fluorocyclohexyl)amino]pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol?
3-chloro-5-[4-[2-[(4-fluorocyclohexyl)amino]pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol has a molecular weight of 456.95 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-[2-[(4-fluorocyclohexyl)amino]pyrimidin-4-yl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-3-yl]phenol is sourced from PubChem (CID 143539189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).