N-[2,4-dimethyl-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C23H22N6O — CID 135249447

IUPACN-[2,4-dimethyl-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cccnc34)n2)c(C)cc1C
InChIInChI=1S/C23H22N6O/c1-5-21(30)26-18-12-19(15(3)11-14(18)2)28-23-25-10-8-17(27-23)16-13-29(4)20-7-6-9-24-22(16)20/h5-13H,1H2,2-4H3,(H,26,30)(H,25,27,28)
InChIKeyKLUPFJNBAKVCGQ-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.52
Rot. Bonds5

About N-[2,4-dimethyl-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2,4-dimethyl-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 135249447) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is N-[2,4-dimethyl-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2,4-dimethyl-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID135249447
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC NameN-[2,4-dimethyl-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cccnc34)n2)c(C)cc1C
InChIInChI=1S/C23H22N6O/c1-5-21(30)26-18-12-19(15(3)11-14(18)2)28-23-25-10-8-17(27-23)16-13-29(4)20-7-6-9-24-22(16)20/h5-13H,1H2,2-4H3,(H,26,30)(H,25,27,28)
InChIKeyKLUPFJNBAKVCGQ-UHFFFAOYSA-N
XLogP4.52
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.52
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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Related Compounds

N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 126667225
N-[6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-piperidin-1-yl-3-pyridinyl]prop-2-enamide
CID 141477762
N-[2-(2-hydroxyethylamino)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 171103742
N-[2-[2-(dimethylamino)ethyl-nitrosoamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175665475
N-[2-[2-(dimethylamino)ethoxy]-4-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 121404184
N-[2-[3-(azetidin-1-yl)azetidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 130412658
N-[2-[2-[iodo(methyl)amino]ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 147878256
N-[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]prop-2-enamide
CID 118578885
methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-7-carboxylate
CID 130208482
ethyl 2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]-2-(methylamino)acetate
CID 162515198
N-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide
CID 118578882
2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-methylcarbamic acid
CID 89414732

Frequently Asked Questions

What is the IUPAC name of N-[2,4-dimethyl-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2,4-dimethyl-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 135249447) is N-[2,4-dimethyl-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2,4-dimethyl-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2,4-dimethyl-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cccnc34)n2)c(C)cc1C.
What is the InChIKey of N-[2,4-dimethyl-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is KLUPFJNBAKVCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-5-21(30)26-18-12-19(15(3)11-14(18)2)28-23-25-10-8-17(27-23)16-13-29(4)20-7-6-9-24-22(16)20/h5-13H,1H2,2-4H3,(H,26,30)(H,25,27,28).
What are the key properties of N-[2,4-dimethyl-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2,4-dimethyl-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 398.47 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dimethyl-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 135249447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).