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

C28H29FN8O2 — CID 72948687

IUPACN-[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
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]cc(N4CC4)c23)c1
InChIInChI=1S/C28H29FN8O2/c1-3-24(38)31-18-5-4-6-20(15-18)39-27-25-23(37-13-14-37)17-30-26(25)33-28(34-27)32-19-7-8-22(21(29)16-19)36-11-9-35(2)10-12-36/h3-8,15-17H,1,9-14H2,2H3,(H,31,38)(H2,30,32,33,34)
InChIKeyDERXCLHUGPTWMG-UHFFFAOYSA-N
MW528.59 g/mol
LogP4.33
Rot. Bonds8

About 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

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 (PubChem CID 72948687) has the molecular formula C28H29FN8O2 and a molecular weight of 528.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID72948687
Molecular FormulaC28H29FN8O2
Molecular Weight528.59 g/mol
Exact Mass528.24
IUPAC NameN-[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
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]cc(N4CC4)c23)c1
InChIInChI=1S/C28H29FN8O2/c1-3-24(38)31-18-5-4-6-20(15-18)39-27-25-23(37-13-14-37)17-30-26(25)33-28(34-27)32-19-7-8-22(21(29)16-19)36-11-9-35(2)10-12-36/h3-8,15-17H,1,9-14H2,2H3,(H,31,38)(H2,30,32,33,34)
InChIKeyDERXCLHUGPTWMG-UHFFFAOYSA-N
XLogP4.33
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 54.33
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]cc(N4CC4)c23)c1.
What is the InChIKey of 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?
The InChIKey is DERXCLHUGPTWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O2/c1-3-24(38)31-18-5-4-6-20(15-18)39-27-25-23(37-13-14-37)17-30-26(25)33-28(34-27)32-19-7-8-22(21(29)16-19)36-11-9-35(2)10-12-36/h3-8,15-17H,1,9-14H2,2H3,(H,31,38)(H2,30,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 528.59 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72948687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).