N-[2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-3-[(2R)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propoxy]phenyl]methanesulfonamide

C36H31F2N7O4S — CID 137395731

IUPACN-[2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-3-[(2R)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propoxy]phenyl]methanesulfonamide
SMILESC[C@H](COc1cccc(NS(C)(=O)=O)c1-c1ccc(-c2ccc(N)nc2)c(F)c1)Oc1ncccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C36H31F2N7O4S/c1-21(49-35-28(5-4-14-41-35)22-8-11-27(29(37)15-22)25-18-43-36(40)44-19-25)20-48-32-7-3-6-31(45-50(2,46)47)34(32)23-9-12-26(30(38)16-23)24-10-13-33(39)42-17-24/h3-19,21,45H,20H2,1-2H3,(H2,39,42)(H2,40,43,44)/t21-/m1/s1
InChIKeyFSGXJYUBCIEEHU-OAQYLSRUSA-N
MW695.75 g/mol
LogP6.59
Rot. Bonds11

About N-[2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-3-[(2R)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propoxy]phenyl]methanesulfonamide

N-[2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-3-[(2R)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propoxy]phenyl]methanesulfonamide (PubChem CID 137395731) has the molecular formula C36H31F2N7O4S and a molecular weight of 695.75 g/mol. Its IUPAC name is N-[2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-3-[(2R)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-3-[(2R)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propoxy]phenyl]methanesulfonamide
PubChem CID137395731
Molecular FormulaC36H31F2N7O4S
Molecular Weight695.75 g/mol
Exact Mass695.21
IUPAC NameN-[2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-3-[(2R)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propoxy]phenyl]methanesulfonamide
SMILESC[C@H](COc1cccc(NS(C)(=O)=O)c1-c1ccc(-c2ccc(N)nc2)c(F)c1)Oc1ncccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C36H31F2N7O4S/c1-21(49-35-28(5-4-14-41-35)22-8-11-27(29(37)15-22)25-18-43-36(40)44-19-25)20-48-32-7-3-6-31(45-50(2,46)47)34(32)23-9-12-26(30(38)16-23)24-10-13-33(39)42-17-24/h3-19,21,45H,20H2,1-2H3,(H2,39,42)(H2,40,43,44)/t21-/m1/s1
InChIKeyFSGXJYUBCIEEHU-OAQYLSRUSA-N
XLogP6.59
TPSA168.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.75
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-3-[(2R)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-3-[(2R)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propoxy]phenyl]methanesulfonamide (CID 137395731) is N-[2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-3-[(2R)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-3-[(2R)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-3-[(2R)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propoxy]phenyl]methanesulfonamide is C[C@H](COc1cccc(NS(C)(=O)=O)c1-c1ccc(-c2ccc(N)nc2)c(F)c1)Oc1ncccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.
What is the InChIKey of N-[2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-3-[(2R)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propoxy]phenyl]methanesulfonamide?
The InChIKey is FSGXJYUBCIEEHU-OAQYLSRUSA-N. The full InChI is InChI=1S/C36H31F2N7O4S/c1-21(49-35-28(5-4-14-41-35)22-8-11-27(29(37)15-22)25-18-43-36(40)44-19-25)20-48-32-7-3-6-31(45-50(2,46)47)34(32)23-9-12-26(30(38)16-23)24-10-13-33(39)42-17-24/h3-19,21,45H,20H2,1-2H3,(H2,39,42)(H2,40,43,44)/t21-/m1/s1.
What are the key properties of N-[2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-3-[(2R)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propoxy]phenyl]methanesulfonamide?
N-[2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-3-[(2R)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propoxy]phenyl]methanesulfonamide has a molecular weight of 695.75 g/mol, XLogP of 6.59, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-3-[(2R)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 137395731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).