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

C30H35FN8O2 — CID 72948507

IUPACN-[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
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]cc(CCN(C)C)c23)c1
InChIInChI=1S/C30H35FN8O2/c1-5-26(40)33-21-7-6-8-23(17-21)41-29-27-20(11-12-37(2)3)19-32-28(27)35-30(36-29)34-22-9-10-25(24(31)18-22)39-15-13-38(4)14-16-39/h5-10,17-19H,1,11-16H2,2-4H3,(H,33,40)(H2,32,34,35,36)
InChIKeyPHNGGJAITPBPLC-UHFFFAOYSA-N
MW558.66 g/mol
LogP4.61
Rot. Bonds10

About 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

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 (PubChem CID 72948507) has the molecular formula C30H35FN8O2 and a molecular weight of 558.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID72948507
Molecular FormulaC30H35FN8O2
Molecular Weight558.66 g/mol
Exact Mass558.29
IUPAC NameN-[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
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]cc(CCN(C)C)c23)c1
InChIInChI=1S/C30H35FN8O2/c1-5-26(40)33-21-7-6-8-23(17-21)41-29-27-20(11-12-37(2)3)19-32-28(27)35-30(36-29)34-22-9-10-25(24(31)18-22)39-15-13-38(4)14-16-39/h5-10,17-19H,1,11-16H2,2-4H3,(H,33,40)(H2,32,34,35,36)
InChIKeyPHNGGJAITPBPLC-UHFFFAOYSA-N
XLogP4.61
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]cc(CCN(C)C)c23)c1.
What is the InChIKey of 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?
The InChIKey is PHNGGJAITPBPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN8O2/c1-5-26(40)33-21-7-6-8-23(17-21)41-29-27-20(11-12-37(2)3)19-32-28(27)35-30(36-29)34-22-9-10-25(24(31)18-22)39-15-13-38(4)14-16-39/h5-10,17-19H,1,11-16H2,2-4H3,(H,33,40)(H2,32,34,35,36).
What are the key properties of 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?
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 has a molecular weight of 558.66 g/mol, XLogP of 4.61, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72948507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).