N-[3-[[6-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

C26H25FN6O2 — CID 142410444

IUPACN-[3-[[6-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncnc3[nH]c(-c4ccc(N5CCN(C)CC5)cc4F)cc23)c1
InChIInChI=1S/C26H25FN6O2/c1-3-24(34)30-17-5-4-6-19(13-17)35-26-21-15-23(31-25(21)28-16-29-26)20-8-7-18(14-22(20)27)33-11-9-32(2)10-12-33/h3-8,13-16H,1,9-12H2,2H3,(H,30,34)(H,28,29,31)
InChIKeyZJXHAMDTCLMCJL-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.43
Rot. Bonds6

About N-[3-[[6-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

N-[3-[[6-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 142410444) has the molecular formula C26H25FN6O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is N-[3-[[6-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[6-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
PubChem CID142410444
Molecular FormulaC26H25FN6O2
Molecular Weight472.52 g/mol
Exact Mass472.20
IUPAC NameN-[3-[[6-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncnc3[nH]c(-c4ccc(N5CCN(C)CC5)cc4F)cc23)c1
InChIInChI=1S/C26H25FN6O2/c1-3-24(34)30-17-5-4-6-19(13-17)35-26-21-15-23(31-25(21)28-16-29-26)20-8-7-18(14-22(20)27)33-11-9-32(2)10-12-33/h3-8,13-16H,1,9-12H2,2H3,(H,30,34)(H,28,29,31)
InChIKeyZJXHAMDTCLMCJL-UHFFFAOYSA-N
XLogP4.43
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[6-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 142410444) is N-[3-[[6-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[6-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[6-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2ncnc3[nH]c(-c4ccc(N5CCN(C)CC5)cc4F)cc23)c1.
What is the InChIKey of N-[3-[[6-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is ZJXHAMDTCLMCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2/c1-3-24(34)30-17-5-4-6-19(13-17)35-26-21-15-23(31-25(21)28-16-29-26)20-8-7-18(14-22(20)27)33-11-9-32(2)10-12-33/h3-8,13-16H,1,9-12H2,2H3,(H,30,34)(H,28,29,31).
What are the key properties of N-[3-[[6-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
N-[3-[[6-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 472.52 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 142410444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).