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

C29H31FN8O2 — CID 72948689

IUPACN-[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
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]cc(N4CCC4)c23)c1
InChIInChI=1S/C29H31FN8O2/c1-3-25(39)32-19-6-4-7-21(16-19)40-28-26-24(37-10-5-11-37)18-31-27(26)34-29(35-28)33-20-8-9-23(22(30)17-20)38-14-12-36(2)13-15-38/h3-4,6-9,16-18H,1,5,10-15H2,2H3,(H,32,39)(H2,31,33,34,35)
InChIKeyPPIDHDMRNYAPQN-UHFFFAOYSA-N
MW542.62 g/mol
LogP4.72
Rot. Bonds8

About 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

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 (PubChem CID 72948689) has the molecular formula C29H31FN8O2 and a molecular weight of 542.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID72948689
Molecular FormulaC29H31FN8O2
Molecular Weight542.62 g/mol
Exact Mass542.26
IUPAC NameN-[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
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]cc(N4CCC4)c23)c1
InChIInChI=1S/C29H31FN8O2/c1-3-25(39)32-19-6-4-7-21(16-19)40-28-26-24(37-10-5-11-37)18-31-27(26)34-29(35-28)33-20-8-9-23(22(30)17-20)38-14-12-36(2)13-15-38/h3-4,6-9,16-18H,1,5,10-15H2,2H3,(H,32,39)(H2,31,33,34,35)
InChIKeyPPIDHDMRNYAPQN-UHFFFAOYSA-N
XLogP4.72
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.62
LogP ≤ 54.72
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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]cc(N4CCC4)c23)c1.
What is the InChIKey of 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?
The InChIKey is PPIDHDMRNYAPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN8O2/c1-3-25(39)32-19-6-4-7-21(16-19)40-28-26-24(37-10-5-11-37)18-31-27(26)34-29(35-28)33-20-8-9-23(22(30)17-20)38-14-12-36(2)13-15-38/h3-4,6-9,16-18H,1,5,10-15H2,2H3,(H,32,39)(H2,31,33,34,35).
What are the key properties of 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?
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 has a molecular weight of 542.62 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72948689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).