N-[2-fluoro-5-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide

C29H34FN7O3S — CID 153465912

IUPACN-[2-fluoro-5-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
SMILESCN1CCN(C(=O)Cc2ccc(Nc3ncc4ccn(-c5ccc(F)c(NS(=O)(=O)C(C)(C)C)c5)c4n3)cc2)CC1
InChIInChI=1S/C29H34FN7O3S/c1-29(2,3)41(39,40)34-25-18-23(9-10-24(25)30)37-12-11-21-19-31-28(33-27(21)37)32-22-7-5-20(6-8-22)17-26(38)36-15-13-35(4)14-16-36/h5-12,18-19,34H,13-17H2,1-4H3,(H,31,32,33)
InChIKeyFMRBPVOZYJODAX-UHFFFAOYSA-N
MW579.70 g/mol
LogP4.16
Rot. Bonds7

About N-[2-fluoro-5-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide

N-[2-fluoro-5-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 153465912) has the molecular formula C29H34FN7O3S and a molecular weight of 579.70 g/mol. Its IUPAC name is N-[2-fluoro-5-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
PubChem CID153465912
Molecular FormulaC29H34FN7O3S
Molecular Weight579.70 g/mol
Exact Mass579.24
IUPAC NameN-[2-fluoro-5-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
SMILESCN1CCN(C(=O)Cc2ccc(Nc3ncc4ccn(-c5ccc(F)c(NS(=O)(=O)C(C)(C)C)c5)c4n3)cc2)CC1
InChIInChI=1S/C29H34FN7O3S/c1-29(2,3)41(39,40)34-25-18-23(9-10-24(25)30)37-12-11-21-19-31-28(33-27(21)37)32-22-7-5-20(6-8-22)17-26(38)36-15-13-35(4)14-16-36/h5-12,18-19,34H,13-17H2,1-4H3,(H,31,32,33)
InChIKeyFMRBPVOZYJODAX-UHFFFAOYSA-N
XLogP4.16
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.70
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-fluoro-5-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]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-[2-fluoro-5-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[2-fluoro-5-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide (CID 153465912) is N-[2-fluoro-5-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[2-fluoro-5-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[2-fluoro-5-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide is CN1CCN(C(=O)Cc2ccc(Nc3ncc4ccn(-c5ccc(F)c(NS(=O)(=O)C(C)(C)C)c5)c4n3)cc2)CC1.
What is the InChIKey of N-[2-fluoro-5-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?
The InChIKey is FMRBPVOZYJODAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7O3S/c1-29(2,3)41(39,40)34-25-18-23(9-10-24(25)30)37-12-11-21-19-31-28(33-27(21)37)32-22-7-5-20(6-8-22)17-26(38)36-15-13-35(4)14-16-36/h5-12,18-19,34H,13-17H2,1-4H3,(H,31,32,33).
What are the key properties of N-[2-fluoro-5-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?
N-[2-fluoro-5-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 579.70 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 153465912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).