1-[6-[4-[(2,5-dichlorophenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-3-(oxan-4-ylmethyl)urea

C24H23Cl2N7O4S — CID 90421384

IUPAC1-[6-[4-[(2,5-dichlorophenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-3-(oxan-4-ylmethyl)urea
SMILESO=C(NCC1CCOCC1)Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3)ncc12
InChIInChI=1S/C24H23Cl2N7O4S/c25-16-3-6-19(26)20(11-16)38(35,36)33-17-4-1-15(2-5-17)21-27-13-18-22(29-21)31-32-23(18)30-24(34)28-12-14-7-9-37-10-8-14/h1-6,11,13-14,33H,7-10,12H2,(H3,27,28,29,30,31,32,34)
InChIKeyXWITVPUSFNBPDK-UHFFFAOYSA-N
MW576.47 g/mol
LogP4.68
Rot. Bonds7

About 1-[6-[4-[(2,5-dichlorophenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-3-(oxan-4-ylmethyl)urea

1-[6-[4-[(2,5-dichlorophenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-3-(oxan-4-ylmethyl)urea (PubChem CID 90421384) has the molecular formula C24H23Cl2N7O4S and a molecular weight of 576.47 g/mol. Its IUPAC name is 1-[6-[4-[(2,5-dichlorophenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-3-(oxan-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[6-[4-[(2,5-dichlorophenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-3-(oxan-4-ylmethyl)urea
PubChem CID90421384
Molecular FormulaC24H23Cl2N7O4S
Molecular Weight576.47 g/mol
Exact Mass575.09
IUPAC Name1-[6-[4-[(2,5-dichlorophenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-3-(oxan-4-ylmethyl)urea
SMILESO=C(NCC1CCOCC1)Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3)ncc12
InChIInChI=1S/C24H23Cl2N7O4S/c25-16-3-6-19(26)20(11-16)38(35,36)33-17-4-1-15(2-5-17)21-27-13-18-22(29-21)31-32-23(18)30-24(34)28-12-14-7-9-37-10-8-14/h1-6,11,13-14,33H,7-10,12H2,(H3,27,28,29,30,31,32,34)
InChIKeyXWITVPUSFNBPDK-UHFFFAOYSA-N
XLogP4.68
TPSA150.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.47
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[3-(benzylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-dichlorobenzenesulfonamide
CID 90421570
2,5-dichloro-N-[4-(4-morpholin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)phenyl]benzenesulfonamide
CID 90421196
2,5-dichloro-N-[4-[3-[(2,5-dichlorophenyl)sulfonylamino]-1H-pyrazolo[4,3-c]pyridin-6-yl]phenyl]benzenesulfonamide
CID 90421357
1-(4-chloro-2-pyridinyl)-3-(oxan-4-ylmethyl)urea
CID 108913035
1-(2,4-dichlorophenyl)-3-(oxan-4-ylmethyl)urea
CID 108912758
N-[6-[4-[(2-fluoro-5-methylphenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]oxane-4-carboxamide
CID 71538116
N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2-cyanobenzenesulfonamide
CID 86268374
5-chloro-N-[4-[3-[(2,5-dichlorophenyl)sulfonylamino]-4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
CID 137148428
1-(5-chloro-2-hydroxyphenyl)-3-(oxan-4-ylmethyl)urea
CID 108912841
4-[(2,5-dichlorophenyl)sulfonylamino]benzoic acid
CID 776763
5-chloro-2-fluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide
CID 71537544
3,4-dichloro-N-(oxan-4-ylmethyl)benzamide
CID 110736364

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[(2,5-dichlorophenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-3-(oxan-4-ylmethyl)urea?
The IUPAC name of 1-[6-[4-[(2,5-dichlorophenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-3-(oxan-4-ylmethyl)urea (CID 90421384) is 1-[6-[4-[(2,5-dichlorophenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-3-(oxan-4-ylmethyl)urea.
What is the SMILES notation for 1-[6-[4-[(2,5-dichlorophenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-3-(oxan-4-ylmethyl)urea?
The canonical SMILES for 1-[6-[4-[(2,5-dichlorophenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-3-(oxan-4-ylmethyl)urea is O=C(NCC1CCOCC1)Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3)ncc12.
What is the InChIKey of 1-[6-[4-[(2,5-dichlorophenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-3-(oxan-4-ylmethyl)urea?
The InChIKey is XWITVPUSFNBPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N7O4S/c25-16-3-6-19(26)20(11-16)38(35,36)33-17-4-1-15(2-5-17)21-27-13-18-22(29-21)31-32-23(18)30-24(34)28-12-14-7-9-37-10-8-14/h1-6,11,13-14,33H,7-10,12H2,(H3,27,28,29,30,31,32,34).
What are the key properties of 1-[6-[4-[(2,5-dichlorophenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-3-(oxan-4-ylmethyl)urea?
1-[6-[4-[(2,5-dichlorophenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-3-(oxan-4-ylmethyl)urea has a molecular weight of 576.47 g/mol, XLogP of 4.68, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[(2,5-dichlorophenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-3-(oxan-4-ylmethyl)urea is sourced from PubChem (CID 90421384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).