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

C24H27N5O — CID 70878020

IUPAC4-cyclopropyl-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one
SMILESC[C@@H](Nc1nc2c(C3CC3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12)C(C)(C)C
InChIInChI=1S/C24H27N5O/c1-13(24(2,3)4)28-22-17-8-7-15(16-10-26-27-11-16)9-18(17)20-21(29-22)19(14-5-6-14)12-25-23(20)30/h7-14H,5-6H2,1-4H3,(H,25,30)(H,26,27)(H,28,29)/t13-/m1/s1
InChIKeyRIVMLLCDJOIDDH-CYBMUJFWSA-N
MW401.51 g/mol
LogP5.19
Rot. Bonds4

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

4-cyclopropyl-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 70878020) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-cyclopropyl-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name4-cyclopropyl-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one
PubChem CID70878020
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name4-cyclopropyl-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one
SMILESC[C@@H](Nc1nc2c(C3CC3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12)C(C)(C)C
InChIInChI=1S/C24H27N5O/c1-13(24(2,3)4)28-22-17-8-7-15(16-10-26-27-11-16)9-18(17)20-21(29-22)19(14-5-6-14)12-25-23(20)30/h7-14H,5-6H2,1-4H3,(H,25,30)(H,26,27)(H,28,29)/t13-/m1/s1
InChIKeyRIVMLLCDJOIDDH-CYBMUJFWSA-N
XLogP5.19
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

6-(1-cyclopropylethylamino)-9-fluoro-4-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375441
9-bromo-4-(2-cyclopropylethynyl)-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375413
9-bromo-4-[cyclopropyl(hydroxy)methyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375392
6-(3,3-dimethylbutan-2-ylamino)-4,9-di(propan-2-yl)-2H-benzo[c][1,6]naphthyridin-1-one
CID 70878068
6-(3,3-dimethylbutan-2-ylamino)-9-phenyl-2H-benzo[c][1,6]naphthyridin-1-one
CID 70878022
4-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375691
N'-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carbohydrazide
CID 59375669
9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-[2-(2-methylphenyl)ethynyl]-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375663
N-benzyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-1-oxo-2H-benzo[c][1,6]naphthyridine-4-carboxamide
CID 59375443
9-[(Z)-1,2-diaminoethenyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one
CID 145475403
N,4-dimethyl-6-(1H-pyrazol-4-yl)quinazolin-2-amine
CID 58329313
6-(hydroxymethyl)-4-(4-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
CID 15982618

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one?
The IUPAC name of 4-cyclopropyl-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one (CID 70878020) is 4-cyclopropyl-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one.
What is the SMILES notation for 4-cyclopropyl-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one?
The canonical SMILES for 4-cyclopropyl-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one is C[C@@H](Nc1nc2c(C3CC3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12)C(C)(C)C.
What is the InChIKey of 4-cyclopropyl-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one?
The InChIKey is RIVMLLCDJOIDDH-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H27N5O/c1-13(24(2,3)4)28-22-17-8-7-15(16-10-26-27-11-16)9-18(17)20-21(29-22)19(14-5-6-14)12-25-23(20)30/h7-14H,5-6H2,1-4H3,(H,25,30)(H,26,27)(H,28,29)/t13-/m1/s1.
What are the key properties of 4-cyclopropyl-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one?
4-cyclopropyl-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 401.51 g/mol, XLogP of 5.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-9-(1H-pyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 70878020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).