4-(dimethylamino)-N-[2-fluoro-5-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide

C29H32FN7O2 — CID 142410498

IUPAC4-(dimethylamino)-N-[2-fluoro-5-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide
SMILESCN(C)CC=CC(=O)Nc1cc(Oc2ncnc3[nH]c(-c4ccc(N5CCN(C)CC5)cc4)cc23)ccc1F
InChIInChI=1S/C29H32FN7O2/c1-35(2)12-4-5-27(38)33-26-17-22(10-11-24(26)30)39-29-23-18-25(34-28(23)31-19-32-29)20-6-8-21(9-7-20)37-15-13-36(3)14-16-37/h4-11,17-19H,12-16H2,1-3H3,(H,33,38)(H,31,32,34)
InChIKeyPGWVUZCQLVXPJL-UHFFFAOYSA-N
MW529.62 g/mol
LogP4.36
Rot. Bonds8

About 4-(dimethylamino)-N-[2-fluoro-5-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide

4-(dimethylamino)-N-[2-fluoro-5-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide (PubChem CID 142410498) has the molecular formula C29H32FN7O2 and a molecular weight of 529.62 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[2-fluoro-5-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[2-fluoro-5-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide
PubChem CID142410498
Molecular FormulaC29H32FN7O2
Molecular Weight529.62 g/mol
Exact Mass529.26
IUPAC Name4-(dimethylamino)-N-[2-fluoro-5-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide
SMILESCN(C)CC=CC(=O)Nc1cc(Oc2ncnc3[nH]c(-c4ccc(N5CCN(C)CC5)cc4)cc23)ccc1F
InChIInChI=1S/C29H32FN7O2/c1-35(2)12-4-5-27(38)33-26-17-22(10-11-24(26)30)39-29-23-18-25(34-28(23)31-19-32-29)20-6-8-21(9-7-20)37-15-13-36(3)14-16-37/h4-11,17-19H,12-16H2,1-3H3,(H,33,38)(H,31,32,34)
InChIKeyPGWVUZCQLVXPJL-UHFFFAOYSA-N
XLogP4.36
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 21081761
N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
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N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
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N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-[(4-fluorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 21081760
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-2-oxo-1-phenyl-1,2-dihydropyridine-3-carboxamide
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N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-2-oxo-1-(pyridin-2-yl)-1,2-dihydropyridine-3-carboxamide
CID 21081771
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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[2-fluoro-5-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide?
The IUPAC name of 4-(dimethylamino)-N-[2-fluoro-5-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide (CID 142410498) is 4-(dimethylamino)-N-[2-fluoro-5-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide.
What is the SMILES notation for 4-(dimethylamino)-N-[2-fluoro-5-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide?
The canonical SMILES for 4-(dimethylamino)-N-[2-fluoro-5-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide is CN(C)CC=CC(=O)Nc1cc(Oc2ncnc3[nH]c(-c4ccc(N5CCN(C)CC5)cc4)cc23)ccc1F.
What is the InChIKey of 4-(dimethylamino)-N-[2-fluoro-5-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide?
The InChIKey is PGWVUZCQLVXPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O2/c1-35(2)12-4-5-27(38)33-26-17-22(10-11-24(26)30)39-29-23-18-25(34-28(23)31-19-32-29)20-6-8-21(9-7-20)37-15-13-36(3)14-16-37/h4-11,17-19H,12-16H2,1-3H3,(H,33,38)(H,31,32,34).
What are the key properties of 4-(dimethylamino)-N-[2-fluoro-5-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide?
4-(dimethylamino)-N-[2-fluoro-5-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide has a molecular weight of 529.62 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[2-fluoro-5-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide is sourced from PubChem (CID 142410498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).