4-[[5-[[4-(ethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide

C25H37N7O2S — CID 23645568

IUPAC4-[[5-[[4-(ethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCCNC1CCC(Nc2cc(Nc3ccc(S(=O)(=O)N(C)C)cc3)n3ncc(C(C)C)c3n2)CC1
InChIInChI=1S/C25H37N7O2S/c1-6-26-18-7-9-19(10-8-18)28-23-15-24(32-25(30-23)22(16-27-32)17(2)3)29-20-11-13-21(14-12-20)35(33,34)31(4)5/h11-19,26,29H,6-10H2,1-5H3,(H,28,30)
InChIKeyNGHCWGJHYFQFOG-UHFFFAOYSA-N
MW499.69 g/mol
LogP4.18
Rot. Bonds9

About 4-[[5-[[4-(ethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide

4-[[5-[[4-(ethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 23645568) has the molecular formula C25H37N7O2S and a molecular weight of 499.69 g/mol. Its IUPAC name is 4-[[5-[[4-(ethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-[[4-(ethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID23645568
Molecular FormulaC25H37N7O2S
Molecular Weight499.69 g/mol
Exact Mass499.27
IUPAC Name4-[[5-[[4-(ethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCCNC1CCC(Nc2cc(Nc3ccc(S(=O)(=O)N(C)C)cc3)n3ncc(C(C)C)c3n2)CC1
InChIInChI=1S/C25H37N7O2S/c1-6-26-18-7-9-19(10-8-18)28-23-15-24(32-25(30-23)22(16-27-32)17(2)3)29-20-11-13-21(14-12-20)35(33,34)31(4)5/h11-19,26,29H,6-10H2,1-5H3,(H,28,30)
InChIKeyNGHCWGJHYFQFOG-UHFFFAOYSA-N
XLogP4.18
TPSA103.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.69
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-(ethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[5-[[4-(ethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 23645568) is 4-[[5-[[4-(ethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-[[4-(ethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[5-[[4-(ethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide is CCNC1CCC(Nc2cc(Nc3ccc(S(=O)(=O)N(C)C)cc3)n3ncc(C(C)C)c3n2)CC1.
What is the InChIKey of 4-[[5-[[4-(ethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is NGHCWGJHYFQFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7O2S/c1-6-26-18-7-9-19(10-8-18)28-23-15-24(32-25(30-23)22(16-27-32)17(2)3)29-20-11-13-21(14-12-20)35(33,34)31(4)5/h11-19,26,29H,6-10H2,1-5H3,(H,28,30).
What are the key properties of 4-[[5-[[4-(ethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
4-[[5-[[4-(ethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 499.69 g/mol, XLogP of 4.18, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[4-(ethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 23645568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).