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

C49H67FN14O6S2 — CID 144905219

IUPAC4-[[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
SMILESCC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(NC[C@H]3CC(c4cc(S(=O)(=O)N5CCC(Nc6cc(NC[C@H]7CCNC[C@@H]7O)nc7c(C(C)C)cnn67)CC5)ccc4F)NC[C@@H]3O)nc12
InChIInChI=1S/C49H67FN14O6S2/c1-29(2)38-26-56-64-47(21-44(59-48(38)64)53-23-31-13-16-51-27-42(31)65)58-34-14-17-62(18-15-34)72(69,70)36-11-12-40(50)37(20-36)41-19-32(43(66)28-52-41)24-54-45-22-46(63-49(60-45)39(25-55-63)30(3)4)57-33-7-9-35(10-8-33)71(67,68)61(5)6/h7-12,20-22,25-26,29-32,34,41-43,51-52,57-58,65-66H,13-19,23-24,27-28H2,1-6H3,(H,53,59)(H,54,60)/t31-,32-,41?,42+,43+/m1/s1
InChIKeyREOWHVBHLPRFHY-BLYNTJFTSA-N
MW1031.30 g/mol
LogP4.92
Rot. Bonds17

About 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

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 (PubChem CID 144905219) has the molecular formula C49H67FN14O6S2 and a molecular weight of 1031.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID144905219
Molecular FormulaC49H67FN14O6S2
Molecular Weight1031.30 g/mol
Exact Mass1030.48
IUPAC Name4-[[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
SMILESCC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(NC[C@H]3CC(c4cc(S(=O)(=O)N5CCC(Nc6cc(NC[C@H]7CCNC[C@@H]7O)nc7c(C(C)C)cnn67)CC5)ccc4F)NC[C@@H]3O)nc12
InChIInChI=1S/C49H67FN14O6S2/c1-29(2)38-26-56-64-47(21-44(59-48(38)64)53-23-31-13-16-51-27-42(31)65)58-34-14-17-62(18-15-34)72(69,70)36-11-12-40(50)37(20-36)41-19-32(43(66)28-52-41)24-54-45-22-46(63-49(60-45)39(25-55-63)30(3)4)57-33-7-9-35(10-8-33)71(67,68)61(5)6/h7-12,20-22,25-26,29-32,34,41-43,51-52,57-58,65-66H,13-19,23-24,27-28H2,1-6H3,(H,53,59)(H,54,60)/t31-,32-,41?,42+,43+/m1/s1
InChIKeyREOWHVBHLPRFHY-BLYNTJFTSA-N
XLogP4.92
TPSA247.78 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.30
LogP ≤ 54.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Analyze 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 with MolForge

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Related Compounds

(3R,4R)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
CID 118329718
4-[[[7-[[1-(4-Fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
CID 123550951
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)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
CID 140916783
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
N-[1-[2-(azetidin-1-yl)phenyl]ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;2-[(3R)-piperidin-3-yl]oxy-8-propan-2-yl-N-[1-(2-pyrrolidin-1-ylsulfonylphenyl)ethyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 89784112
N-[1-[2-(azetidin-1-yl)phenyl]ethyl]-2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;2-piperidin-3-yloxy-8-propan-2-yl-N-[1-(2-pyrrolidin-1-ylsulfonylphenyl)ethyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 89784115
2-methyl-N-[2-[1-[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]propane-2-sulfinamide;N-[2-[1-[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]methanesulfonamide
CID 89784674
4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 118329717
4-[[5-[(3-hydroxypiperidin-4-yl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 123337524
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
4-[[5-[[(3R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 140916784

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(NC[C@H]3CC(c4cc(S(=O)(=O)N5CCC(Nc6cc(NC[C@H]7CCNC[C@@H]7O)nc7c(C(C)C)cnn67)CC5)ccc4F)NC[C@@H]3O)nc12.
What is the InChIKey of 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?
The InChIKey is REOWHVBHLPRFHY-BLYNTJFTSA-N. The full InChI is InChI=1S/C49H67FN14O6S2/c1-29(2)38-26-56-64-47(21-44(59-48(38)64)53-23-31-13-16-51-27-42(31)65)58-34-14-17-62(18-15-34)72(69,70)36-11-12-40(50)37(20-36)41-19-32(43(66)28-52-41)24-54-45-22-46(63-49(60-45)39(25-55-63)30(3)4)57-33-7-9-35(10-8-33)71(67,68)61(5)6/h7-12,20-22,25-26,29-32,34,41-43,51-52,57-58,65-66H,13-19,23-24,27-28H2,1-6H3,(H,53,59)(H,54,60)/t31-,32-,41?,42+,43+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1031.30 g/mol, XLogP of 4.92, 17 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144905219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).