4-[(5-{[4-(diethylamino)cyclohexyl]amino}-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzene-1-sulfonamide

C27H41N7O2S — CID 23645569

IUPAC4-[[5-[[4-(diethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCCN(CC)C1CCC(CC1)NC2=NC3=C(C=NN3C(=C2)NC4=CC=C(C=C4)S(=O)(=O)N(C)C)C(C)C
InChIInChI=1S/C27H41N7O2S/c1-7-33(8-2)22-13-9-20(10-14-22)29-25-17-26(34-27(31-25)24(18-28-34)19(3)4)30-21-11-15-23(16-12-21)37(35,36)32(5)6/h11-12,15-20,22,30H,7-10,13-14H2,1-6H3,(H,29,31)
InChIKeyIXWVFGNWJLEFIG-UHFFFAOYSA-N
MW527.70 g/mol
LogP4.90
Rot. Bonds10

About 4-[(5-{[4-(diethylamino)cyclohexyl]amino}-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzene-1-sulfonamide

4-[(5-{[4-(diethylamino)cyclohexyl]amino}-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzene-1-sulfonamide (PubChem CID 23645569) has the molecular formula C27H41N7O2S and a molecular weight of 527.70 g/mol. Its IUPAC name is 4-[[5-[[4-(diethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(5-{[4-(diethylamino)cyclohexyl]amino}-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzene-1-sulfonamide
PubChem CID23645569
Molecular FormulaC27H41N7O2S
Molecular Weight527.70 g/mol
Exact Mass527.30
IUPAC Name4-[[5-[[4-(diethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCCN(CC)C1CCC(CC1)NC2=NC3=C(C=NN3C(=C2)NC4=CC=C(C=C4)S(=O)(=O)N(C)C)C(C)C
InChIInChI=1S/C27H41N7O2S/c1-7-33(8-2)22-13-9-20(10-14-22)29-25-17-26(34-27(31-25)24(18-28-34)19(3)4)30-21-11-15-23(16-12-21)37(35,36)32(5)6/h11-12,15-20,22,30H,7-10,13-14H2,1-6H3,(H,29,31)
InChIKeyIXWVFGNWJLEFIG-UHFFFAOYSA-N
XLogP4.90
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity800

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.70
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-(trans-4-Aminocyclohexylamino)-3-isopropylpyrazolo[1,5-A]pyrimidin-7-ylamino]-N,N-dimethylbenzenesulfonamide
CID 5287990
4-((5-(Cyclohexylamino)(1,2,4)triazolo(1,5-A)pyrimidin-7-YL)amino)benzenesulfonamide
CID 23586146
4-({5-[(4-Aminocyclohexyl)amino][1,2,4]triazolo[1,5-A]pyrimidin-7-YL}amino)benzenesulfonamide
CID 23645578
2-[4-(N-(3-Dimethylaminopropyl)sulphamoyl)anilino]-
CID 5288595
Imidazo[1,2-b]pyridazine deriv. 2b
CID 6539038
4-({5-[(4-aminocyclohexyl)amino]-3-cyanopyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 9825189
5-N-(4-aminocyclohexyl)-7-N-[4-(benzenesulfonyl)phenyl]-3-bromopyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 11284129
4-({5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 11386640
5-N-(4-aminocyclohexyl)-7-N-[4-(benzenesulfonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine
CID 11488074
4-({5-[(4-aminocyclohexyl)amino]-3-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 23645566
4-({5-[(4-aminocyclohexyl)amino]-3-chloropyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 23645567
4-[(5-{[4-(ethylamino)cyclohexyl]amino}-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzene-1-sulfonamide
CID 23645568

Frequently Asked Questions

What is the IUPAC name of 4-[(5-{[4-(diethylamino)cyclohexyl]amino}-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzene-1-sulfonamide?
The IUPAC name of 4-[(5-{[4-(diethylamino)cyclohexyl]amino}-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzene-1-sulfonamide (CID 23645569) is 4-[[5-[[4-(diethylamino)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-(diethylamino)cyclohexyl]amino}-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzene-1-sulfonamide?
The canonical SMILES for 4-[(5-{[4-(diethylamino)cyclohexyl]amino}-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzene-1-sulfonamide is CCN(CC)C1CCC(CC1)NC2=NC3=C(C=NN3C(=C2)NC4=CC=C(C=C4)S(=O)(=O)N(C)C)C(C)C.
What is the InChIKey of 4-[(5-{[4-(diethylamino)cyclohexyl]amino}-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzene-1-sulfonamide?
The InChIKey is IXWVFGNWJLEFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N7O2S/c1-7-33(8-2)22-13-9-20(10-14-22)29-25-17-26(34-27(31-25)24(18-28-34)19(3)4)30-21-11-15-23(16-12-21)37(35,36)32(5)6/h11-12,15-20,22,30H,7-10,13-14H2,1-6H3,(H,29,31).
What are the key properties of 4-[(5-{[4-(diethylamino)cyclohexyl]amino}-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzene-1-sulfonamide?
4-[(5-{[4-(diethylamino)cyclohexyl]amino}-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzene-1-sulfonamide has a molecular weight of 527.70 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-{[4-(diethylamino)cyclohexyl]amino}-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzene-1-sulfonamide is sourced from PubChem (CID 23645569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).