(3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;3-[[[6-chloro-3-ethyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile;(3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;3-[[[3-ethyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile

C87H108ClFN26O4 — CID 157444932

About (3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;3-[[[6-chloro-3-ethyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile;(3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;3-[[[3-ethyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile

(3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;3-[[[6-chloro-3-ethyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile;(3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;3-[[[3-ethyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile (PubChem CID 157444932) has the molecular formula C87H108ClFN26O4 and a molecular weight of 1636.45 g/mol. Its IUPAC name is (3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;3-[[[6-chloro-3-ethyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile;(3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;3-[[[3-ethyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile.

Molecular Properties

• Compound Name: (3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;3-[[[6-chloro-3-ethyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile;(3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;3-[[[3-ethyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile
• PubChem CID: 157444932
• Molecular Formula: C87H108ClFN26O4
• Molecular Weight: 1636.45 g/mol
• Exact Mass: 1634.87
• IUPAC Name: (3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;3-[[[6-chloro-3-ethyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile;(3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;3-[[[3-ethyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile
• SMILES: CCc1cnn2c(NCc3cccc(C#N)c3)c(Cl)c(NC[C@H]3CCNC[C@@H]3O)nc12.CCc1cnn2c(NCc3cccc(C#N)c3)cc(NC[C@H]3CCNC[C@@H]3O)nc12.CCc1cnn2c(NCc3ccccc3F)cc(NC[C@H]3CCNC[C@@H]3O)nc12.O[C@H]1CNCC[C@@H]1CNc1cc(NCc2ccccc2)n2ncc(C3CC3)c2n1
• InChI: InChI=1S/C22H26ClN7O.C22H27N7O.C22H28N6O.C21H27FN6O/c1-2-16-12-28-30-21(16)29-20(26-11-17-6-7-25-13-18(17)31)19(23)22(30)27-10-15-5-3-4-14(8-15)9-24;1-2-17-13-27-29-21(26-11-16-5-3-4-15(8-16)10-23)9-20(28-22(17)29)25-12-18-6-7-24-14-19(18)30;29-19-14-23-9-8-17(19)12-24-20-10-21(25-11-15-4-2-1-3-5-15)28-22(27-20)18(13-26-28)16-6-7-16;1-2-14-12-26-28-20(25-10-15-5-3-4-6-17(15)22)9-19(27-21(14)28)24-11-16-7-8-23-13-18(16)29/h3-5,8,12,17-18,25,27,31H,2,6-7,10-11,13H2,1H3,(H,26,29);3-5,8-9,13,18-19,24,26,30H,2,6-7,11-12,14H2,1H3,(H,25,28);1-5,10,13,16-17,19,23,25,29H,6-9,11-12,14H2,(H,24,27);3-6,9,12,16,18,23,25,29H,2,7-8,10-11,13H2,1H3,(H,24,27)/t17-,18+;18-,19+;17-,19+;16-,18+/m1111/s1
• InChIKey: BSCNCPHMSGEUKU-NWYNMRRSSA-N
• XLogP: 10.00
• TPSA: 393.62 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 30
• Rotatable Bonds: 28
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1636.45
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;3-[[[6-chloro-3-ethyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile;(3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;3-[[[3-ethyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile?

The IUPAC name of (3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;3-[[[6-chloro-3-ethyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile;(3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;3-[[[3-ethyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile (CID 157444932) is (3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;3-[[[6-chloro-3-ethyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile;(3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;3-[[[3-ethyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile.

What is the SMILES notation for (3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;3-[[[6-chloro-3-ethyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile;(3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;3-[[[3-ethyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile?

The canonical SMILES for (3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;3-[[[6-chloro-3-ethyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile;(3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;3-[[[3-ethyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile is CCc1cnn2c(NCc3cccc(C#N)c3)c(Cl)c(NC[C@H]3CCNC[C@@H]3O)nc12.CCc1cnn2c(NCc3cccc(C#N)c3)cc(NC[C@H]3CCNC[C@@H]3O)nc12.CCc1cnn2c(NCc3ccccc3F)cc(NC[C@H]3CCNC[C@@H]3O)nc12.O[C@H]1CNCC[C@@H]1CNc1cc(NCc2ccccc2)n2ncc(C3CC3)c2n1.

What is the InChIKey of (3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;3-[[[6-chloro-3-ethyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile;(3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;3-[[[3-ethyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile?

The InChIKey is BSCNCPHMSGEUKU-NWYNMRRSSA-N. The full InChI is InChI=1S/C22H26ClN7O.C22H27N7O.C22H28N6O.C21H27FN6O/c1-2-16-12-28-30-21(16)29-20(26-11-17-6-7-25-13-18(17)31)19(23)22(30)27-10-15-5-3-4-14(8-15)9-24;1-2-17-13-27-29-21(26-11-16-5-3-4-15(8-16)10-23)9-20(28-22(17)29)25-12-18-6-7-24-14-19(18)30;29-19-14-23-9-8-17(19)12-24-20-10-21(25-11-15-4-2-1-3-5-15)28-22(27-20)18(13-26-28)16-6-7-16;1-2-14-12-26-28-20(25-10-15-5-3-4-6-17(15)22)9-19(27-21(14)28)24-11-16-7-8-23-13-18(16)29/h3-5,8,12,17-18,25,27,31H,2,6-7,10-11,13H2,1H3,(H,26,29);3-5,8-9,13,18-19,24,26,30H,2,6-7,11-12,14H2,1H3,(H,25,28);1-5,10,13,16-17,19,23,25,29H,6-9,11-12,14H2,(H,24,27);3-6,9,12,16,18,23,25,29H,2,7-8,10-11,13H2,1H3,(H,24,27)/t17-,18+;18-,19+;17-,19+;16-,18+/m1111/s1.

What are the key properties of (3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;3-[[[6-chloro-3-ethyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile;(3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;3-[[[3-ethyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile?

(3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;3-[[[6-chloro-3-ethyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile;(3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;3-[[[3-ethyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile has a molecular weight of 1636.45 g/mol, XLogP of 10.00, 28 rotatable bonds, 16 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;3-[[[6-chloro-3-ethyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile;(3R,4R)-4-[[[3-ethyl-7-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;3-[[[3-ethyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 157444932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).