4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol

C56H56F9N13O4 — CID 162591554

IUPAC4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol
SMILESNC1CCC(NC2=CCN3C(=N2)C(c2ccc(N4C=C(c5cccc(C(F)(F)F)c5)C5=NC(NC6CCC(O)CC6)=CCN54)c(OC(F)(F)F)c2)=CN3c2ccc(-c3cnn4ccc(NC5CCOCC5)nc34)cc2OC(F)(F)F)CC1
InChIInChI=1S/C56H56F9N13O4/c57-54(58,59)35-3-1-2-32(26-35)42-30-77(75-22-18-50(72-52(42)75)69-38-10-12-40(79)13-11-38)45-15-5-34(28-47(45)82-56(63,64)65)43-31-78(76-23-17-49(73-53(43)76)68-37-8-6-36(66)7-9-37)44-14-4-33(27-46(44)81-55(60,61)62)41-29-67-74-21-16-48(71-51(41)74)70-39-19-24-80-25-20-39/h1-5,14-18,21,26-31,36-40,68-69,79H,6-13,19-20,22-25,66H2,(H,70,71)
InChIKeyJUAGVEJRLGEBCU-UHFFFAOYSA-N
MW1146.13 g/mol
LogP10.22
Rot. Bonds13

About 4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol

4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol (PubChem CID 162591554) has the molecular formula C56H56F9N13O4 and a molecular weight of 1146.13 g/mol. Its IUPAC name is 4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol
PubChem CID162591554
Molecular FormulaC56H56F9N13O4
Molecular Weight1146.13 g/mol
Exact Mass1145.44
IUPAC Name4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol
SMILESNC1CCC(NC2=CCN3C(=N2)C(c2ccc(N4C=C(c5cccc(C(F)(F)F)c5)C5=NC(NC6CCC(O)CC6)=CCN54)c(OC(F)(F)F)c2)=CN3c2ccc(-c3cnn4ccc(NC5CCOCC5)nc34)cc2OC(F)(F)F)CC1
InChIInChI=1S/C56H56F9N13O4/c57-54(58,59)35-3-1-2-32(26-35)42-30-77(75-22-18-50(72-52(42)75)69-38-10-12-40(79)13-11-38)45-15-5-34(28-47(45)82-56(63,64)65)43-31-78(76-23-17-49(73-53(43)76)68-37-8-6-36(66)7-9-37)44-14-4-33(27-46(44)81-55(60,61)62)41-29-67-74-21-16-48(71-51(41)74)70-39-19-24-80-25-20-39/h1-5,14-18,21,26-31,36-40,68-69,79H,6-13,19-20,22-25,66H2,(H,70,71)
InChIKeyJUAGVEJRLGEBCU-UHFFFAOYSA-N
XLogP10.22
TPSA177.90 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001146.13
LogP ≤ 510.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol (CID 162591554) is 4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol is NC1CCC(NC2=CCN3C(=N2)C(c2ccc(N4C=C(c5cccc(C(F)(F)F)c5)C5=NC(NC6CCC(O)CC6)=CCN54)c(OC(F)(F)F)c2)=CN3c2ccc(-c3cnn4ccc(NC5CCOCC5)nc34)cc2OC(F)(F)F)CC1.
What is the InChIKey of 4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol?
The InChIKey is JUAGVEJRLGEBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H56F9N13O4/c57-54(58,59)35-3-1-2-32(26-35)42-30-77(75-22-18-50(72-52(42)75)69-38-10-12-40(79)13-11-38)45-15-5-34(28-47(45)82-56(63,64)65)43-31-78(76-23-17-49(73-53(43)76)68-37-8-6-36(66)7-9-37)44-14-4-33(27-46(44)81-55(60,61)62)41-29-67-74-21-16-48(71-51(41)74)70-39-19-24-80-25-20-39/h1-5,14-18,21,26-31,36-40,68-69,79H,6-13,19-20,22-25,66H2,(H,70,71).
What are the key properties of 4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol?
4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol has a molecular weight of 1146.13 g/mol, XLogP of 10.22, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-[5-[(4-aminocyclohexyl)amino]-1-[4-[5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]-7H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 162591554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).