N-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide

C30H31F4N9O4S — CID 136947868

IUPACN-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide
SMILESCOc1ccc(N(C)S(C)(=O)=O)c(CNc2nc(-c3cc(F)c(OC)cc3CC(F)(F)F)nc3n[nH]c(-c4nc5c([nH]4)CNCC5)c23)c1
InChIInChI=1S/C30H31F4N9O4S/c1-43(48(4,44)45)22-6-5-17(46-2)9-16(22)13-36-27-24-25(29-37-20-7-8-35-14-21(20)38-29)41-42-28(24)40-26(39-27)18-11-19(31)23(47-3)10-15(18)12-30(32,33)34/h5-6,9-11,35H,7-8,12-14H2,1-4H3,(H,37,38)(H2,36,39,40,41,42)
InChIKeyPXEZPTLGTXGVLD-UHFFFAOYSA-N
MW689.70 g/mol
LogP4.32
Rot. Bonds10

About N-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide

N-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide (PubChem CID 136947868) has the molecular formula C30H31F4N9O4S and a molecular weight of 689.70 g/mol. Its IUPAC name is N-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide
PubChem CID136947868
Molecular FormulaC30H31F4N9O4S
Molecular Weight689.70 g/mol
Exact Mass689.22
IUPAC NameN-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide
SMILESCOc1ccc(N(C)S(C)(=O)=O)c(CNc2nc(-c3cc(F)c(OC)cc3CC(F)(F)F)nc3n[nH]c(-c4nc5c([nH]4)CNCC5)c23)c1
InChIInChI=1S/C30H31F4N9O4S/c1-43(48(4,44)45)22-6-5-17(46-2)9-16(22)13-36-27-24-25(29-37-20-7-8-35-14-21(20)38-29)41-42-28(24)40-26(39-27)18-11-19(31)23(47-3)10-15(18)12-30(32,33)34/h5-6,9-11,35H,7-8,12-14H2,1-4H3,(H,37,38)(H2,36,39,40,41,42)
InChIKeyPXEZPTLGTXGVLD-UHFFFAOYSA-N
XLogP4.32
TPSA163.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.70
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide (CID 136947868) is N-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide is COc1ccc(N(C)S(C)(=O)=O)c(CNc2nc(-c3cc(F)c(OC)cc3CC(F)(F)F)nc3n[nH]c(-c4nc5c([nH]4)CNCC5)c23)c1.
What is the InChIKey of N-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide?
The InChIKey is PXEZPTLGTXGVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F4N9O4S/c1-43(48(4,44)45)22-6-5-17(46-2)9-16(22)13-36-27-24-25(29-37-20-7-8-35-14-21(20)38-29)41-42-28(24)40-26(39-27)18-11-19(31)23(47-3)10-15(18)12-30(32,33)34/h5-6,9-11,35H,7-8,12-14H2,1-4H3,(H,37,38)(H2,36,39,40,41,42).
What are the key properties of N-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide?
N-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide has a molecular weight of 689.70 g/mol, XLogP of 4.32, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 136947868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).