N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C26H28FN7O — CID 122474616

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3ccn(-c4cccc(F)c4)c3n2)ccc1N(C)CCN(C)C
InChIInChI=1S/C26H28FN7O/c1-5-24(35)30-22-16-20(9-10-23(22)33(4)14-13-32(2)3)29-26-28-17-18-11-12-34(25(18)31-26)21-8-6-7-19(27)15-21/h5-12,15-17H,1,13-14H2,2-4H3,(H,30,35)(H,28,29,31)
InChIKeyDPDFQHXRSYRNNR-UHFFFAOYSA-N
MW473.56 g/mol
LogP4.43
Rot. Bonds9

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 122474616) has the molecular formula C26H28FN7O and a molecular weight of 473.56 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID122474616
Molecular FormulaC26H28FN7O
Molecular Weight473.56 g/mol
Exact Mass473.23
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3ccn(-c4cccc(F)c4)c3n2)ccc1N(C)CCN(C)C
InChIInChI=1S/C26H28FN7O/c1-5-24(35)30-22-16-20(9-10-23(22)33(4)14-13-32(2)3)29-26-28-17-18-11-12-34(25(18)31-26)21-8-6-7-19(27)15-21/h5-12,15-17H,1,13-14H2,2-4H3,(H,30,35)(H,28,29,31)
InChIKeyDPDFQHXRSYRNNR-UHFFFAOYSA-N
XLogP4.43
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
CID 122474436
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[(3E)-penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]prop-2-enamide;ethane
CID 145141661
N-(4-fluoro-3-methylphenyl)-7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 141245795
6-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-(prop-2-enoylamino)anilino]-5-fluoropyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide
CID 177379831
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(4-fluoroanilino)-9-phenylpurin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 155680259
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 122475454
2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-(8-methoxyquinazolin-2-yl)-1-N-methylbenzene-1,2,4-triamine
CID 145141654
N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enamide
CID 122475027
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 118351794
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-methylindol-3-yl)-5-hydroxypyrimidin-2-yl]amino]phenyl]acetamide
CID 166477525
sodium;1-N-[2-(dimethylamino)ethyl]-4-N-[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;oxido formate;prop-2-enoyl chloride
CID 165079702
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 122474787

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 122474616) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3ccn(-c4cccc(F)c4)c3n2)ccc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is DPDFQHXRSYRNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O/c1-5-24(35)30-22-16-20(9-10-23(22)33(4)14-13-32(2)3)29-26-28-17-18-11-12-34(25(18)31-26)21-8-6-7-19(27)15-21/h5-12,15-17H,1,13-14H2,2-4H3,(H,30,35)(H,28,29,31).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 473.56 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 122474616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).