N-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

C88H95FN22O6 — CID 157133362

IUPACN-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]cc(C4CC4)c23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]cc(C4CC4)c23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]cc(N4CCCC4)c23)c1
InChIInChI=1S/C30H34N8O2.C29H30FN7O2.C29H31N7O2/c1-3-26(39)32-22-7-6-8-24(19-22)40-29-27-25(38-13-4-5-14-38)20-31-28(27)34-30(35-29)33-21-9-11-23(12-10-21)37-17-15-36(2)16-18-37;1-3-25(38)32-19-5-4-6-21(15-19)39-28-26-22(18-7-8-18)17-31-27(26)34-29(35-28)33-20-9-10-24(23(30)16-20)37-13-11-36(2)12-14-37;1-3-25(37)31-21-5-4-6-23(17-21)38-28-26-24(19-7-8-19)18-30-27(26)33-29(34-28)32-20-9-11-22(12-10-20)36-15-13-35(2)14-16-36/h3,6-12,19-20H,1,4-5,13-18H2,2H3,(H,32,39)(H2,31,33,34,35);3-6,9-10,15-18H,1,7-8,11-14H2,2H3,(H,32,38)(H2,31,33,34,35);3-6,9-12,17-19H,1,7-8,13-16H2,2H3,(H,31,37)(H2,30,32,33,34)
InChIKeyAJIHXRFTCQTREL-UHFFFAOYSA-N
MW1575.87 g/mol
LogP15.60
Rot. Bonds24

About N-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

N-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 157133362) has the molecular formula C88H95FN22O6 and a molecular weight of 1575.87 g/mol. Its IUPAC name is N-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
PubChem CID157133362
Molecular FormulaC88H95FN22O6
Molecular Weight1575.87 g/mol
Exact Mass1574.78
IUPAC NameN-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]cc(C4CC4)c23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]cc(C4CC4)c23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]cc(N4CCCC4)c23)c1
InChIInChI=1S/C30H34N8O2.C29H30FN7O2.C29H31N7O2/c1-3-26(39)32-22-7-6-8-24(19-22)40-29-27-25(38-13-4-5-14-38)20-31-28(27)34-30(35-29)33-21-9-11-23(12-10-21)37-17-15-36(2)16-18-37;1-3-25(38)32-19-5-4-6-21(15-19)39-28-26-22(18-7-8-18)17-31-27(26)34-29(35-28)33-20-9-10-24(23(30)16-20)37-13-11-36(2)12-14-37;1-3-25(37)31-21-5-4-6-23(17-21)38-28-26-24(19-7-8-19)18-30-27(26)33-29(34-28)32-20-9-11-22(12-10-20)36-15-13-35(2)14-16-36/h3,6-12,19-20H,1,4-5,13-18H2,2H3,(H,32,39)(H2,31,33,34,35);3-6,9-10,15-18H,1,7-8,11-14H2,2H3,(H,32,38)(H2,31,33,34,35);3-6,9-12,17-19H,1,7-8,13-16H2,2H3,(H,31,37)(H2,30,32,33,34)
InChIKeyAJIHXRFTCQTREL-UHFFFAOYSA-N
XLogP15.60
TPSA298.47 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001575.87
LogP ≤ 515.60
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide 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

Abivertinib
CID 72734520
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 155513491
US9586965, Cpd 2
CID 72950787
N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 72948321
N-[3-[[5-[(dimethylamino)methyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 72948503
N-[3-[[5-(dimethylamino)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 72948505
N-[3-[[5-[2-(dimethylamino)ethyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 72948507
N-[3-[[5-(aziridin-1-yl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 72948687
N-[3-[[5-(azetidin-1-yl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 72948689
N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 72948867
N-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 72950969
N-[3-[[2-(3-fluoro-4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 118067176

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 157133362) is N-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]cc(C4CC4)c23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]cc(C4CC4)c23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]cc(N4CCCC4)c23)c1.
What is the InChIKey of N-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is AJIHXRFTCQTREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O2.C29H30FN7O2.C29H31N7O2/c1-3-26(39)32-22-7-6-8-24(19-22)40-29-27-25(38-13-4-5-14-38)20-31-28(27)34-30(35-29)33-21-9-11-23(12-10-21)37-17-15-36(2)16-18-37;1-3-25(38)32-19-5-4-6-21(15-19)39-28-26-22(18-7-8-18)17-31-27(26)34-29(35-28)33-20-9-10-24(23(30)16-20)37-13-11-36(2)12-14-37;1-3-25(37)31-21-5-4-6-23(17-21)38-28-26-24(19-7-8-19)18-30-27(26)33-29(34-28)32-20-9-11-22(12-10-20)36-15-13-35(2)14-16-36/h3,6-12,19-20H,1,4-5,13-18H2,2H3,(H,32,39)(H2,31,33,34,35);3-6,9-10,15-18H,1,7-8,11-14H2,2H3,(H,32,38)(H2,31,33,34,35);3-6,9-12,17-19H,1,7-8,13-16H2,2H3,(H,31,37)(H2,30,32,33,34).
What are the key properties of N-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
N-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 1575.87 g/mol, XLogP of 15.60, 24 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-cyclopropyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 157133362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).