(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

C41H55F3N12O2 — CID 134386926

About (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

(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 (PubChem CID 134386926) has the molecular formula C41H55F3N12O2 and a molecular weight of 804.97 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 134386926
• Molecular Formula: C41H55F3N12O2
• Molecular Weight: 804.97 g/mol
• Exact Mass: 804.45
• IUPAC Name: (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
• SMILES: CC(C)c1cnn2c(NCc3ccc(C(F)(F)F)cc3C3NC[C@H](Nc4cc(NCC5CCCCC5)n5ncc(C(C)C)c5n4)[C@@H]3O)cc(N[C@H]3CNC[C@H]3O)nc12
• InChI: InChI=1S/C41H55F3N12O2/c1-22(2)28-18-50-56-36(13-33(53-39(28)56)51-30-19-45-21-32(30)57)47-16-25-10-11-26(41(42,43)44)12-27(25)37-38(58)31(20-48-37)52-34-14-35(46-15-24-8-6-5-7-9-24)55-40(54-34)29(17-49-55)23(3)4/h10-14,17-18,22-24,30-32,37-38,45-48,57-58H,5-9,15-16,19-21H2,1-4H3,(H,51,53)(H,52,54)/t30-,31-,32+,37?,38-/m0/s1
• InChIKey: QLZDYKBSRULIOO-DLYVZIITSA-N
• XLogP: 5.87
• TPSA: 173.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	804.97
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)c1cnn2c(NCc3ccc(C(F)(F)F)cc3C3NC[C@H](Nc4cc(NCC5CCCCC5)n5ncc(C(C)C)c5n4)[C@@H]3O)cc(N[C@H]3CNC[C@H]3O)nc12.

What is the InChIKey of (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?

The InChIKey is QLZDYKBSRULIOO-DLYVZIITSA-N. The full InChI is InChI=1S/C41H55F3N12O2/c1-22(2)28-18-50-56-36(13-33(53-39(28)56)51-30-19-45-21-32(30)57)47-16-25-10-11-26(41(42,43)44)12-27(25)37-38(58)31(20-48-37)52-34-14-35(46-15-24-8-6-5-7-9-24)55-40(54-34)29(17-49-55)23(3)4/h10-14,17-18,22-24,30-32,37-38,45-48,57-58H,5-9,15-16,19-21H2,1-4H3,(H,51,53)(H,52,54)/t30-,31-,32+,37?,38-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 804.97 g/mol, XLogP of 5.87, 13 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 134386926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).