N-[3-[2-[(6-fluoro-2-methyl-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-8-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide

C28H32FN7O2S — CID 153465735

IUPACN-[3-[2-[(6-fluoro-2-methyl-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-8-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
SMILESCN1CCN2c3c(F)cc(Nc4ncc5ccn(-c6cccc(NS(=O)(=O)C(C)(C)C)c6)c5n4)cc3CC2C1
InChIInChI=1S/C28H32FN7O2S/c1-28(2,3)39(37,38)33-20-6-5-7-22(14-20)36-9-8-18-16-30-27(32-26(18)36)31-21-12-19-13-23-17-34(4)10-11-35(23)25(19)24(29)15-21/h5-9,12,14-16,23,33H,10-11,13,17H2,1-4H3,(H,30,31,32)
InChIKeySZNLOFGEQQKUHV-UHFFFAOYSA-N
MW549.68 g/mol
LogP4.52
Rot. Bonds5

About N-[3-[2-[(6-fluoro-2-methyl-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-8-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide

N-[3-[2-[(6-fluoro-2-methyl-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-8-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 153465735) has the molecular formula C28H32FN7O2S and a molecular weight of 549.68 g/mol. Its IUPAC name is N-[3-[2-[(6-fluoro-2-methyl-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-8-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-[(6-fluoro-2-methyl-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-8-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
PubChem CID153465735
Molecular FormulaC28H32FN7O2S
Molecular Weight549.68 g/mol
Exact Mass549.23
IUPAC NameN-[3-[2-[(6-fluoro-2-methyl-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-8-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
SMILESCN1CCN2c3c(F)cc(Nc4ncc5ccn(-c6cccc(NS(=O)(=O)C(C)(C)C)c6)c5n4)cc3CC2C1
InChIInChI=1S/C28H32FN7O2S/c1-28(2,3)39(37,38)33-20-6-5-7-22(14-20)36-9-8-18-16-30-27(32-26(18)36)31-21-12-19-13-23-17-34(4)10-11-35(23)25(19)24(29)15-21/h5-9,12,14-16,23,33H,10-11,13,17H2,1-4H3,(H,30,31,32)
InChIKeySZNLOFGEQQKUHV-UHFFFAOYSA-N
XLogP4.52
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[2-[(6-fluoro-2-methyl-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-8-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(6-fluoro-2-methyl-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-8-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[3-[2-[(6-fluoro-2-methyl-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-8-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide (CID 153465735) is N-[3-[2-[(6-fluoro-2-methyl-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-8-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[3-[2-[(6-fluoro-2-methyl-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-8-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[3-[2-[(6-fluoro-2-methyl-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-8-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide is CN1CCN2c3c(F)cc(Nc4ncc5ccn(-c6cccc(NS(=O)(=O)C(C)(C)C)c6)c5n4)cc3CC2C1.
What is the InChIKey of N-[3-[2-[(6-fluoro-2-methyl-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-8-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?
The InChIKey is SZNLOFGEQQKUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O2S/c1-28(2,3)39(37,38)33-20-6-5-7-22(14-20)36-9-8-18-16-30-27(32-26(18)36)31-21-12-19-13-23-17-34(4)10-11-35(23)25(19)24(29)15-21/h5-9,12,14-16,23,33H,10-11,13,17H2,1-4H3,(H,30,31,32).
What are the key properties of N-[3-[2-[(6-fluoro-2-methyl-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-8-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?
N-[3-[2-[(6-fluoro-2-methyl-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-8-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 549.68 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(6-fluoro-2-methyl-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-8-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 153465735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).