4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide

C29H36N8O2S — CID 146222651

IUPAC4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide
SMILESCCn1cc(-c2ccnc(Nc3ccc(S(=O)(=O)N(C)C4CCN(C(C)C)CC4)cc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C29H36N8O2S/c1-5-37-20-26(28(34-37)22-7-6-15-30-19-22)27-12-16-31-29(33-27)32-23-8-10-25(11-9-23)40(38,39)35(4)24-13-17-36(18-14-24)21(2)3/h6-12,15-16,19-21,24H,5,13-14,17-18H2,1-4H3,(H,31,32,33)
InChIKeyXBKGMBAOXZEYPX-UHFFFAOYSA-N
MW560.73 g/mol
LogP4.66
Rot. Bonds9

About 4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide

4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide (PubChem CID 146222651) has the molecular formula C29H36N8O2S and a molecular weight of 560.73 g/mol. Its IUPAC name is 4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide
PubChem CID146222651
Molecular FormulaC29H36N8O2S
Molecular Weight560.73 g/mol
Exact Mass560.27
IUPAC Name4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide
SMILESCCn1cc(-c2ccnc(Nc3ccc(S(=O)(=O)N(C)C4CCN(C(C)C)CC4)cc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C29H36N8O2S/c1-5-37-20-26(28(34-37)22-7-6-15-30-19-22)27-12-16-31-29(33-27)32-23-8-10-25(11-9-23)40(38,39)35(4)24-13-17-36(18-14-24)21(2)3/h6-12,15-16,19-21,24H,5,13-14,17-18H2,1-4H3,(H,31,32,33)
InChIKeyXBKGMBAOXZEYPX-UHFFFAOYSA-N
XLogP4.66
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.73
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 142395406
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine
CID 142395470
[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 146222634
(4-cyclohexylpiperazin-1-yl)-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 142395664
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine
CID 135200757
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine
CID 142395589
N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-2,3-dihydro-1H-isoindol-5-amine
CID 142395543
tert-butyl N-[1-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate
CID 142395344
1-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]-2-methylpropan-2-ol
CID 142395521
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)pyrimidin-2-amine
CID 142395658
N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine
CID 142395638
N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 135200856

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide?
The IUPAC name of 4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide (CID 146222651) is 4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide is CCn1cc(-c2ccnc(Nc3ccc(S(=O)(=O)N(C)C4CCN(C(C)C)CC4)cc3)n2)c(-c2cccnc2)n1.
What is the InChIKey of 4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide?
The InChIKey is XBKGMBAOXZEYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O2S/c1-5-37-20-26(28(34-37)22-7-6-15-30-19-22)27-12-16-31-29(33-27)32-23-8-10-25(11-9-23)40(38,39)35(4)24-13-17-36(18-14-24)21(2)3/h6-12,15-16,19-21,24H,5,13-14,17-18H2,1-4H3,(H,31,32,33).
What are the key properties of 4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide?
4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide has a molecular weight of 560.73 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 146222651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).