N-[3-fluoro-4-(4-iodopiperazin-1-yl)phenyl]-4-[2-[4-[2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine

C49H54F2IN13O4S — CID 166090692

IUPACN-[3-fluoro-4-(4-iodopiperazin-1-yl)phenyl]-4-[2-[4-[2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)c(F)cc1Nc1ncc2ccn(-c3ccc(N4CCC(c5nc(Nc6ccc(N7CCN(I)CC7)c(F)c6)nc6c5ccn6CC5CCOCC5)S4(=O)=O)cc3)c2n1
InChIInChI=1S/C49H54F2IN13O4S/c1-59-17-19-61(20-18-59)42-29-43(68-2)40(28-39(42)51)55-48-53-30-33-9-15-64(46(33)57-48)35-4-6-36(7-5-35)65-16-11-44(70(65,66)67)45-37-10-14-62(31-32-12-25-69-26-13-32)47(37)58-49(56-45)54-34-3-8-41(38(50)27-34)60-21-23-63(52)24-22-60/h3-10,14-15,27-30,32,44H,11-13,16-26,31H2,1-2H3,(H,53,55,57)(H,54,56,58)
InChIKeyPXADQVQEEOIOHZ-UHFFFAOYSA-N
MW1086.02 g/mol
LogP7.87
Rot. Bonds12

About N-[3-fluoro-4-(4-iodopiperazin-1-yl)phenyl]-4-[2-[4-[2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine

N-[3-fluoro-4-(4-iodopiperazin-1-yl)phenyl]-4-[2-[4-[2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 166090692) has the molecular formula C49H54F2IN13O4S and a molecular weight of 1086.02 g/mol. Its IUPAC name is N-[3-fluoro-4-(4-iodopiperazin-1-yl)phenyl]-4-[2-[4-[2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-(4-iodopiperazin-1-yl)phenyl]-4-[2-[4-[2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID166090692
Molecular FormulaC49H54F2IN13O4S
Molecular Weight1086.02 g/mol
Exact Mass1085.32
IUPAC NameN-[3-fluoro-4-(4-iodopiperazin-1-yl)phenyl]-4-[2-[4-[2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)c(F)cc1Nc1ncc2ccn(-c3ccc(N4CCC(c5nc(Nc6ccc(N7CCN(I)CC7)c(F)c6)nc6c5ccn6CC5CCOCC5)S4(=O)=O)cc3)c2n1
InChIInChI=1S/C49H54F2IN13O4S/c1-59-17-19-61(20-18-59)42-29-43(68-2)40(28-39(42)51)55-48-53-30-33-9-15-64(46(33)57-48)35-4-6-36(7-5-35)65-16-11-44(70(65,66)67)45-37-10-14-62(31-32-12-25-69-26-13-32)47(37)58-49(56-45)54-34-3-8-41(38(50)27-34)60-21-23-63(52)24-22-60/h3-10,14-15,27-30,32,44H,11-13,16-26,31H2,1-2H3,(H,53,55,57)(H,54,56,58)
InChIKeyPXADQVQEEOIOHZ-UHFFFAOYSA-N
XLogP7.87
TPSA154.28 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.02
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze N-[3-fluoro-4-(4-iodopiperazin-1-yl)phenyl]-4-[2-[4-[2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-7-(oxan-4-ylmethyl)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

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(4-iodopiperazin-1-yl)phenyl]-4-[2-[4-[2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[3-fluoro-4-(4-iodopiperazin-1-yl)phenyl]-4-[2-[4-[2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 166090692) is N-[3-fluoro-4-(4-iodopiperazin-1-yl)phenyl]-4-[2-[4-[2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[3-fluoro-4-(4-iodopiperazin-1-yl)phenyl]-4-[2-[4-[2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[3-fluoro-4-(4-iodopiperazin-1-yl)phenyl]-4-[2-[4-[2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine is COc1cc(N2CCN(C)CC2)c(F)cc1Nc1ncc2ccn(-c3ccc(N4CCC(c5nc(Nc6ccc(N7CCN(I)CC7)c(F)c6)nc6c5ccn6CC5CCOCC5)S4(=O)=O)cc3)c2n1.
What is the InChIKey of N-[3-fluoro-4-(4-iodopiperazin-1-yl)phenyl]-4-[2-[4-[2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is PXADQVQEEOIOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54F2IN13O4S/c1-59-17-19-61(20-18-59)42-29-43(68-2)40(28-39(42)51)55-48-53-30-33-9-15-64(46(33)57-48)35-4-6-36(7-5-35)65-16-11-44(70(65,66)67)45-37-10-14-62(31-32-12-25-69-26-13-32)47(37)58-49(56-45)54-34-3-8-41(38(50)27-34)60-21-23-63(52)24-22-60/h3-10,14-15,27-30,32,44H,11-13,16-26,31H2,1-2H3,(H,53,55,57)(H,54,56,58).
What are the key properties of N-[3-fluoro-4-(4-iodopiperazin-1-yl)phenyl]-4-[2-[4-[2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
N-[3-fluoro-4-(4-iodopiperazin-1-yl)phenyl]-4-[2-[4-[2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 1086.02 g/mol, XLogP of 7.87, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(4-iodopiperazin-1-yl)phenyl]-4-[2-[4-[2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 166090692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).