4-(2-cyclopropylethynyl)-6-(3,3-dimethylbutan-2-ylamino)-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one

C26H27N5O — CID 59375618

IUPAC4-(2-cyclopropylethynyl)-6-(3,3-dimethylbutan-2-ylamino)-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCC(Nc1nc2c(C#CC3CC3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12)C(C)(C)C
InChIInChI=1S/C26H27N5O/c1-15(26(2,3)4)30-24-20-10-9-17(19-13-28-29-14-19)11-21(20)22-23(31-24)18(12-27-25(22)32)8-7-16-5-6-16/h9-16H,5-6H2,1-4H3,(H,27,32)(H,28,29)(H,30,31)
InChIKeyXDVFCQNIWVDULB-UHFFFAOYSA-N
MW425.54 g/mol
LogP5.07
Rot. Bonds3

About 4-(2-cyclopropylethynyl)-6-(3,3-dimethylbutan-2-ylamino)-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one

4-(2-cyclopropylethynyl)-6-(3,3-dimethylbutan-2-ylamino)-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 59375618) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is 4-(2-cyclopropylethynyl)-6-(3,3-dimethylbutan-2-ylamino)-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name4-(2-cyclopropylethynyl)-6-(3,3-dimethylbutan-2-ylamino)-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one
PubChem CID59375618
Molecular FormulaC26H27N5O
Molecular Weight425.54 g/mol
Exact Mass425.22
IUPAC Name4-(2-cyclopropylethynyl)-6-(3,3-dimethylbutan-2-ylamino)-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCC(Nc1nc2c(C#CC3CC3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12)C(C)(C)C
InChIInChI=1S/C26H27N5O/c1-15(26(2,3)4)30-24-20-10-9-17(19-13-28-29-14-19)11-21(20)22-23(31-24)18(12-27-25(22)32)8-7-16-5-6-16/h9-16H,5-6H2,1-4H3,(H,27,32)(H,28,29)(H,30,31)
InChIKeyXDVFCQNIWVDULB-UHFFFAOYSA-N
XLogP5.07
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-Amino-4-[4-(1-methyl-1H-pyrazol-4-yl)-phenyl]-isoquinoline-6-carboxylic acid cyclopropylamide
CID 118660651
4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1H-pyrazol-4-ylmethylamino)quinazoline-8-carboxamide
CID 137442681
4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]quinazoline-8-carboxamide
CID 137442715
4-[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]-2-(1H-pyrazol-4-ylmethylamino)quinoline-8-carboxamide
CID 145968138
N-[7-(1H-pyrazol-5-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 57410605
N-[7-(4-methyl-1H-pyrazol-5-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 67976201
N-[7-(3,5-dimethyl-1H-pyrazol-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 57410359
US9533987, example 95
CID 86343665
US9533987, example 90
CID 86343474
3-cyclopropyl-1-[4-(4-methyl-pyrazol-1-ylmethyl)-benzyl]-1H-pyrazole-4-carboxylic acid (1-amino-isoquinolin-6-ylmethyl)-amide
CID 86344750
3-[1-amino-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-N,N,4-trimethylbenzamide
CID 135344797
3-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-N,N,4-trimethylbenzamide
CID 135345051

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopropylethynyl)-6-(3,3-dimethylbutan-2-ylamino)-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one?
The IUPAC name of 4-(2-cyclopropylethynyl)-6-(3,3-dimethylbutan-2-ylamino)-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one (CID 59375618) is 4-(2-cyclopropylethynyl)-6-(3,3-dimethylbutan-2-ylamino)-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one.
What is the SMILES notation for 4-(2-cyclopropylethynyl)-6-(3,3-dimethylbutan-2-ylamino)-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one?
The canonical SMILES for 4-(2-cyclopropylethynyl)-6-(3,3-dimethylbutan-2-ylamino)-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one is CC(Nc1nc2c(C#CC3CC3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12)C(C)(C)C.
What is the InChIKey of 4-(2-cyclopropylethynyl)-6-(3,3-dimethylbutan-2-ylamino)-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one?
The InChIKey is XDVFCQNIWVDULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O/c1-15(26(2,3)4)30-24-20-10-9-17(19-13-28-29-14-19)11-21(20)22-23(31-24)18(12-27-25(22)32)8-7-16-5-6-16/h9-16H,5-6H2,1-4H3,(H,27,32)(H,28,29)(H,30,31).
What are the key properties of 4-(2-cyclopropylethynyl)-6-(3,3-dimethylbutan-2-ylamino)-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one?
4-(2-cyclopropylethynyl)-6-(3,3-dimethylbutan-2-ylamino)-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 425.54 g/mol, XLogP of 5.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopropylethynyl)-6-(3,3-dimethylbutan-2-ylamino)-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 59375618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).