7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine

C28H31F2N7O2S — CID 70985874

IUPAC7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESO=S1(=O)CCN(Cc2c(F)cc(-n3ccc4cnc(Nc5ccc(CN6CCNCC6)cc5)nc43)cc2F)CC1
InChIInChI=1S/C28H31F2N7O2S/c29-25-15-23(16-26(30)24(25)19-36-11-13-40(38,39)14-12-36)37-8-5-21-17-32-28(34-27(21)37)33-22-3-1-20(2-4-22)18-35-9-6-31-7-10-35/h1-5,8,15-17,31H,6-7,9-14,18-19H2,(H,32,33,34)
InChIKeyIQFIKGKDMHMHLN-UHFFFAOYSA-N
MW567.67 g/mol
LogP3.08
Rot. Bonds7

About 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine

7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 70985874) has the molecular formula C28H31F2N7O2S and a molecular weight of 567.67 g/mol. Its IUPAC name is 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID70985874
Molecular FormulaC28H31F2N7O2S
Molecular Weight567.67 g/mol
Exact Mass567.22
IUPAC Name7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESO=S1(=O)CCN(Cc2c(F)cc(-n3ccc4cnc(Nc5ccc(CN6CCNCC6)cc5)nc43)cc2F)CC1
InChIInChI=1S/C28H31F2N7O2S/c29-25-15-23(16-26(30)24(25)19-36-11-13-40(38,39)14-12-36)37-8-5-21-17-32-28(34-27(21)37)33-22-3-1-20(2-4-22)18-35-9-6-31-7-10-35/h1-5,8,15-17,31H,6-7,9-14,18-19H2,(H,32,33,34)
InChIKeyIQFIKGKDMHMHLN-UHFFFAOYSA-N
XLogP3.08
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.67
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-3,5-difluorophenyl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 68991375
CID 163556476
CID 163556476
N-[5-chloro-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-7-[3,5-difluoro-4-(thiomorpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 143843251
N-[5-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-7-[3-fluoro-5-iodo-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 70986023
N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine
CID 23646644
6-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydro-1H-quinolin-2-one
CID 68987223
[2,6-difluoro-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-morpholin-4-ylmethanone
CID 143843172
4-[[7-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile
CID 68990811
7-(4-amino-3,5-difluorophenyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 89160292
2-methyl-N-[3-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
CID 153465767
N-[3-[2-(3,5-difluoro-4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
CID 153465900
N-[2-methyl-5-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]cyclopropanesulfonamide
CID 153465927

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 70985874) is 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine is O=S1(=O)CCN(Cc2c(F)cc(-n3ccc4cnc(Nc5ccc(CN6CCNCC6)cc5)nc43)cc2F)CC1.
What is the InChIKey of 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is IQFIKGKDMHMHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O2S/c29-25-15-23(16-26(30)24(25)19-36-11-13-40(38,39)14-12-36)37-8-5-21-17-32-28(34-27(21)37)33-22-3-1-20(2-4-22)18-35-9-6-31-7-10-35/h1-5,8,15-17,31H,6-7,9-14,18-19H2,(H,32,33,34).
What are the key properties of 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 567.67 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 70985874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).