4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-6-[3-[[[5-[[2-[2-[[[5-[(2-hydroxycyclohexyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-3-ol

C67H87N17O2 — CID 123728110

IUPAC4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-6-[3-[[[5-[[2-[2-[[[5-[(2-hydroxycyclohexyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-3-ol
SMILESCC(C)c1cnn2c(NCc3cccc(C4CC(CNc5cc(NCc6ccccc6)n6ncc(C(C)C)c6n5)C(O)CN4)c3)cc(NCC3CCNC(c4ccccc4CNc4cc(NCC5CCCCC5O)nc5c(C(C)C)cnn45)C3)nc12
InChIInChI=1S/C67H87N17O2/c1-41(2)52-37-77-83-63(74-33-45-17-14-20-47(25-45)55-27-50(58(86)40-69-55)36-72-61-29-62(73-31-44-15-8-7-9-16-44)82-66(81-61)53(38-76-82)42(3)4)28-59(79-65(52)83)70-32-46-23-24-68-56(26-46)51-21-12-10-18-48(51)34-75-64-30-60(71-35-49-19-11-13-22-57(49)85)80-67-54(43(5)6)39-78-84(64)67/h7-10,12,14-18,20-21,25,28-30,37-39,41-43,46,49-50,55-58,68-69,73-75,85-86H,11,13,19,22-24,26-27,31-36,40H2,1-6H3,(H,70,79)(H,71,80)(H,72,81)
InChIKeyRYQDIQCQDFMMQK-UHFFFAOYSA-N
MW1162.55 g/mol
LogP11.26
Rot. Bonds23

About 4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-6-[3-[[[5-[[2-[2-[[[5-[(2-hydroxycyclohexyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-3-ol

4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-6-[3-[[[5-[[2-[2-[[[5-[(2-hydroxycyclohexyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-3-ol (PubChem CID 123728110) has the molecular formula C67H87N17O2 and a molecular weight of 1162.55 g/mol. Its IUPAC name is 4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-6-[3-[[[5-[[2-[2-[[[5-[(2-hydroxycyclohexyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-3-ol.

Molecular Properties

Compound Name4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-6-[3-[[[5-[[2-[2-[[[5-[(2-hydroxycyclohexyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-3-ol
PubChem CID123728110
Molecular FormulaC67H87N17O2
Molecular Weight1162.55 g/mol
Exact Mass1161.72
IUPAC Name4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-6-[3-[[[5-[[2-[2-[[[5-[(2-hydroxycyclohexyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-3-ol
SMILESCC(C)c1cnn2c(NCc3cccc(C4CC(CNc5cc(NCc6ccccc6)n6ncc(C(C)C)c6n5)C(O)CN4)c3)cc(NCC3CCNC(c4ccccc4CNc4cc(NCC5CCCCC5O)nc5c(C(C)C)cnn45)C3)nc12
InChIInChI=1S/C67H87N17O2/c1-41(2)52-37-77-83-63(74-33-45-17-14-20-47(25-45)55-27-50(58(86)40-69-55)36-72-61-29-62(73-31-44-15-8-7-9-16-44)82-66(81-61)53(38-76-82)42(3)4)28-59(79-65(52)83)70-32-46-23-24-68-56(26-46)51-21-12-10-18-48(51)34-75-64-30-60(71-35-49-19-11-13-22-57(49)85)80-67-54(43(5)6)39-78-84(64)67/h7-10,12,14-18,20-21,25,28-30,37-39,41-43,46,49-50,55-58,68-69,73-75,85-86H,11,13,19,22-24,26-27,31-36,40H2,1-6H3,(H,70,79)(H,71,80)(H,72,81)
InChIKeyRYQDIQCQDFMMQK-UHFFFAOYSA-N
XLogP11.26
TPSA227.27 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001162.55
LogP ≤ 511.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Analyze 4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-6-[3-[[[5-[[2-[2-[[[5-[(2-hydroxycyclohexyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-3-ol with MolForge

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Related Compounds

4-[[5-[[2-[2-fluoro-5-[4-[[5-[(3-hydroxypiperidin-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylphenyl]-5-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 123906367
(3R,4S)-4-[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[2-[[[5-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-5-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 134386926
4-[[5-[[(4R,5R)-2-[2-fluoro-5-[4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylphenyl]-5-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 144905219
4-[[5-[[(4R,5R)-2-[2-fluoro-5-[4-[[5-[[(3R,4R)-3-hydroxy-1-[4-[4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-1-methylpiperazin-2-yl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylphenyl]-5-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 163684185
(1R)-2,2,2-trifluoro-1-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]ethanol;(1S)-2,2,2-trifluoro-1-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]ethanol;2,2,2-trifluoro-1-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]ethanol
CID 164994635
(3R,4R)-4-[[[7-[(3-methyl-4-pyridin-2-ylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
CID 166529715
[(1R,2S,5S)-3-[3-bromo-7-[[6-[(3S)-3-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]-2-methylbutan-2-yl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol
CID 70806305
[(1R,2S,5S)-6-[5-[[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol
CID 70877112
[(1R,2S,5S)-6-[5-[[[3-bromo-5-[[4-(methylamino)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol
CID 70878984
3-[[7-(Benzylamino)-3-[1-[2-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol
CID 91321076
2-[[[7-[[2-[2-[[[7-(Benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypyrrolidin-1-yl]phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-3,4-diol
CID 123332899
N-[5-[[5-hydroxy-2-[4-[[[5-[(4-hydroxypiperidin-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-3-pyridinyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide
CID 123515125

Frequently Asked Questions

What is the IUPAC name of 4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-6-[3-[[[5-[[2-[2-[[[5-[(2-hydroxycyclohexyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-3-ol?
The IUPAC name of 4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-6-[3-[[[5-[[2-[2-[[[5-[(2-hydroxycyclohexyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-3-ol (CID 123728110) is 4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-6-[3-[[[5-[[2-[2-[[[5-[(2-hydroxycyclohexyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-3-ol.
What is the SMILES notation for 4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-6-[3-[[[5-[[2-[2-[[[5-[(2-hydroxycyclohexyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-3-ol?
The canonical SMILES for 4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-6-[3-[[[5-[[2-[2-[[[5-[(2-hydroxycyclohexyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-3-ol is CC(C)c1cnn2c(NCc3cccc(C4CC(CNc5cc(NCc6ccccc6)n6ncc(C(C)C)c6n5)C(O)CN4)c3)cc(NCC3CCNC(c4ccccc4CNc4cc(NCC5CCCCC5O)nc5c(C(C)C)cnn45)C3)nc12.
What is the InChIKey of 4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-6-[3-[[[5-[[2-[2-[[[5-[(2-hydroxycyclohexyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-3-ol?
The InChIKey is RYQDIQCQDFMMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H87N17O2/c1-41(2)52-37-77-83-63(74-33-45-17-14-20-47(25-45)55-27-50(58(86)40-69-55)36-72-61-29-62(73-31-44-15-8-7-9-16-44)82-66(81-61)53(38-76-82)42(3)4)28-59(79-65(52)83)70-32-46-23-24-68-56(26-46)51-21-12-10-18-48(51)34-75-64-30-60(71-35-49-19-11-13-22-57(49)85)80-67-54(43(5)6)39-78-84(64)67/h7-10,12,14-18,20-21,25,28-30,37-39,41-43,46,49-50,55-58,68-69,73-75,85-86H,11,13,19,22-24,26-27,31-36,40H2,1-6H3,(H,70,79)(H,71,80)(H,72,81).
What are the key properties of 4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-6-[3-[[[5-[[2-[2-[[[5-[(2-hydroxycyclohexyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-3-ol?
4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-6-[3-[[[5-[[2-[2-[[[5-[(2-hydroxycyclohexyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-3-ol has a molecular weight of 1162.55 g/mol, XLogP of 11.26, 23 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-6-[3-[[[5-[[2-[2-[[[5-[(2-hydroxycyclohexyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperidin-3-ol is sourced from PubChem (CID 123728110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).