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

C28H30FN7O3 — CID 72948323

IUPACN-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(2-hydroxyethyl)-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(CCO)c23)c1
InChIInChI=1S/C28H30FN7O3/c1-3-24(38)31-19-5-4-6-21(15-19)39-27-25-18(9-14-37)17-30-26(25)33-28(34-27)32-20-7-8-23(22(29)16-20)36-12-10-35(2)11-13-36/h3-8,15-17,37H,1,9-14H2,2H3,(H,31,38)(H2,30,32,33,34)
InChIKeyUAXPROIZGYSMOO-UHFFFAOYSA-N
MW531.59 g/mol
LogP4.04
Rot. Bonds9

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

N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 72948323) has the molecular formula C28H30FN7O3 and a molecular weight of 531.59 g/mol. Its IUPAC name is N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
PubChem CID72948323
Molecular FormulaC28H30FN7O3
Molecular Weight531.59 g/mol
Exact Mass531.24
IUPAC NameN-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(2-hydroxyethyl)-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(CCO)c23)c1
InChIInChI=1S/C28H30FN7O3/c1-3-24(38)31-19-5-4-6-21(15-19)39-27-25-18(9-14-37)17-30-26(25)33-28(34-27)32-20-7-8-23(22(29)16-20)36-12-10-35(2)11-13-36/h3-8,15-17,37H,1,9-14H2,2H3,(H,31,38)(H2,30,32,33,34)
InChIKeyUAXPROIZGYSMOO-UHFFFAOYSA-N
XLogP4.04
TPSA118.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 54.04
H-Bond Donors ≤ 54
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-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 72948323) is N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(2-hydroxyethyl)-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(CCO)c23)c1.
What is the InChIKey of N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is UAXPROIZGYSMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O3/c1-3-24(38)31-19-5-4-6-21(15-19)39-27-25-18(9-14-37)17-30-26(25)33-28(34-27)32-20-7-8-23(22(29)16-20)36-12-10-35(2)11-13-36/h3-8,15-17,37H,1,9-14H2,2H3,(H,31,38)(H2,30,32,33,34).
What are the key properties of N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 531.59 g/mol, XLogP of 4.04, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 72948323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).