N-(3,4-dimethoxyphenyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

C21H18N6O2 — CID 88864707

IUPACN-(3,4-dimethoxyphenyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILES[C-]#[N+]c1cnc(Nc2ccc(OC)c(OC)c2)nc1-c1c[nH]c2ncc(C)cc12
InChIInChI=1S/C21H18N6O2/c1-12-7-14-15(10-24-20(14)23-9-12)19-16(22-2)11-25-21(27-19)26-13-5-6-17(28-3)18(8-13)29-4/h5-11H,1,3-4H3,(H,23,24)(H,25,26,27)
InChIKeyYHDVFPYBIOPLJE-UHFFFAOYSA-N
MW386.42 g/mol
LogP4.64
Rot. Bonds5

About N-(3,4-dimethoxyphenyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

N-(3,4-dimethoxyphenyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 88864707) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
PubChem CID88864707
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC NameN-(3,4-dimethoxyphenyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILES[C-]#[N+]c1cnc(Nc2ccc(OC)c(OC)c2)nc1-c1c[nH]c2ncc(C)cc12
InChIInChI=1S/C21H18N6O2/c1-12-7-14-15(10-24-20(14)23-9-12)19-16(22-2)11-25-21(27-19)26-13-5-6-17(28-3)18(8-13)29-4/h5-11H,1,3-4H3,(H,23,24)(H,25,26,27)
InChIKeyYHDVFPYBIOPLJE-UHFFFAOYSA-N
XLogP4.64
TPSA89.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(1R)-1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]ethanesulfonamide
CID 59414456
N-(1,3-benzodioxol-5-ylmethyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 88864710
N,N-diethyl-4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 59414410
N-[1-(1-ethylsulfonylpiperidin-4-yl)propyl]-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 59414305
4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-N-methylpiperidine-1-carboxamide
CID 59414295
4-ethyl-1-[5-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperidin-4-ol
CID 59414301
N-[(1R)-1-[4-(cyclopropylmethylamino)phenyl]ethyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-amine
CID 173464977
5-isocyano-N-[1-[6-(methylamino)-3-pyridinyl]ethyl]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 123678458
N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(3-hydroxyphenyl)acetamide
CID 44528599
4-[(1R)-1-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 88864757
2-[(3,4-dimethoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 25020432
10-bromo-2-(3,4-dimethoxyanilino)-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-6-ol
CID 143213782

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The IUPAC name of N-(3,4-dimethoxyphenyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (CID 88864707) is N-(3,4-dimethoxyphenyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is [C-]#[N+]c1cnc(Nc2ccc(OC)c(OC)c2)nc1-c1c[nH]c2ncc(C)cc12.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The InChIKey is YHDVFPYBIOPLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-12-7-14-15(10-24-20(14)23-9-12)19-16(22-2)11-25-21(27-19)26-13-5-6-17(28-3)18(8-13)29-4/h5-11H,1,3-4H3,(H,23,24)(H,25,26,27).
What are the key properties of N-(3,4-dimethoxyphenyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
N-(3,4-dimethoxyphenyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 386.42 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 88864707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).