N-(5-chloro-2-fluoro-N-methylanilino)sulfanyloxy-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline;sulfane

C25H28ClF2N7O2S2 — CID 174290566

IUPACN-(5-chloro-2-fluoro-N-methylanilino)sulfanyloxy-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline;sulfane
SMILESCc1[nH]nc2nc(-c3ccc(NOSN(C)c4cc(Cl)ccc4F)c(F)c3)nc(OC3CCN(C)CC3)c12.S
InChIInChI=1S/C25H26ClF2N7O2S.H2S/c1-14-22-24(32-31-14)29-23(30-25(22)36-17-8-10-34(2)11-9-17)15-4-7-20(19(28)12-15)33-37-38-35(3)21-13-16(26)5-6-18(21)27;/h4-7,12-13,17,33H,8-11H2,1-3H3,(H,29,30,31,32);1H2
InChIKeyMLSLNSFBBRVBMS-UHFFFAOYSA-N
MW596.13 g/mol
LogP5.89
Rot. Bonds8

About N-(5-chloro-2-fluoro-N-methylanilino)sulfanyloxy-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline;sulfane

N-(5-chloro-2-fluoro-N-methylanilino)sulfanyloxy-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline;sulfane (PubChem CID 174290566) has the molecular formula C25H28ClF2N7O2S2 and a molecular weight of 596.13 g/mol. Its IUPAC name is N-(5-chloro-2-fluoro-N-methylanilino)sulfanyloxy-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline;sulfane.

Molecular Properties

Compound NameN-(5-chloro-2-fluoro-N-methylanilino)sulfanyloxy-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline;sulfane
PubChem CID174290566
Molecular FormulaC25H28ClF2N7O2S2
Molecular Weight596.13 g/mol
Exact Mass595.14
IUPAC NameN-(5-chloro-2-fluoro-N-methylanilino)sulfanyloxy-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline;sulfane
SMILESCc1[nH]nc2nc(-c3ccc(NOSN(C)c4cc(Cl)ccc4F)c(F)c3)nc(OC3CCN(C)CC3)c12.S
InChIInChI=1S/C25H26ClF2N7O2S.H2S/c1-14-22-24(32-31-14)29-23(30-25(22)36-17-8-10-34(2)11-9-17)15-4-7-20(19(28)12-15)33-37-38-35(3)21-13-16(26)5-6-18(21)27;/h4-7,12-13,17,33H,8-11H2,1-3H3,(H,29,30,31,32);1H2
InChIKeyMLSLNSFBBRVBMS-UHFFFAOYSA-N
XLogP5.89
TPSA91.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.13
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-fluoro-N-methylanilino)sulfanyloxy-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline;sulfane?
The IUPAC name of N-(5-chloro-2-fluoro-N-methylanilino)sulfanyloxy-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline;sulfane (CID 174290566) is N-(5-chloro-2-fluoro-N-methylanilino)sulfanyloxy-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline;sulfane.
What is the SMILES notation for N-(5-chloro-2-fluoro-N-methylanilino)sulfanyloxy-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline;sulfane?
The canonical SMILES for N-(5-chloro-2-fluoro-N-methylanilino)sulfanyloxy-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline;sulfane is Cc1[nH]nc2nc(-c3ccc(NOSN(C)c4cc(Cl)ccc4F)c(F)c3)nc(OC3CCN(C)CC3)c12.S.
What is the InChIKey of N-(5-chloro-2-fluoro-N-methylanilino)sulfanyloxy-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline;sulfane?
The InChIKey is MLSLNSFBBRVBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N7O2S.H2S/c1-14-22-24(32-31-14)29-23(30-25(22)36-17-8-10-34(2)11-9-17)15-4-7-20(19(28)12-15)33-37-38-35(3)21-13-16(26)5-6-18(21)27;/h4-7,12-13,17,33H,8-11H2,1-3H3,(H,29,30,31,32);1H2.
What are the key properties of N-(5-chloro-2-fluoro-N-methylanilino)sulfanyloxy-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline;sulfane?
N-(5-chloro-2-fluoro-N-methylanilino)sulfanyloxy-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline;sulfane has a molecular weight of 596.13 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-fluoro-N-methylanilino)sulfanyloxy-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline;sulfane is sourced from PubChem (CID 174290566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).